1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

C244H300Cl12F6N50O37 — CID 167639685

IUPAC1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(OC)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3CO)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N(C)C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCOCCN(C)C)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCC3CCCO3)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCCOC)c2n1
InChIInChI=1S/2C33H42Cl2N6O5.C32H38Cl2F2N6O4.C32H41Cl2N7O4.C30H37Cl2N7O4.C30H38Cl2N6O5.C28H32F2N6O5.C26H30F2N6O5/c1-5-22(42)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-3)16-27(45-4)30(28)35)38-32(31(21)40-33)36-10-6-7-11-41-12-8-23(18-41)43-2;1-4-23(43)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-2)16-27(45-3)30(28)35)38-32(31(21)40-33)36-10-5-6-11-41-12-7-8-22(41)18-42;1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42;1-6-22(42)13-19-8-12-45-18-24(19)38-32-36-16-20-14-23(27-28(33)25(43-4)15-26(44-5)29(27)34)37-31(30(20)39-32)35-9-11-41-10-7-21(17-41)40(2)3;1-4-20(40)11-17-6-10-43-16-22(17)37-30-35-14-18-12-21(25-26(31)23(41-2)13-24(42-3)27(25)32)36-29(28(18)38-30)34-7-9-39-8-5-19(33)15-39;1-6-20(39)13-18-7-10-43-17-22(18)36-30-34-16-19-14-21(25-26(31)23(40-4)15-24(41-5)27(25)32)35-29(28(19)37-30)33-8-11-42-12-9-38(2)3;1-4-22(37)33-17-7-9-40-14-19(17)35-28-32-12-15-10-18(23-24(29)20(38-2)11-21(39-3)25(23)30)34-27(26(15)36-28)31-13-16-6-5-8-41-16;1-5-20(35)31-15-6-8-39-13-17(15)33-26-30-12-14-10-16(32-25(24(14)34-26)29-7-9-36-2)21-22(27)18(37-3)11-19(38-4)23(21)28/h5,15-17,20,23,25H,1,6-14,18-19H2,2-4H3,(H,36,38)(H,37,39,40);4,15-17,20,22,25,42H,1,5-14,18-19H2,2-3H3,(H,36,38)(H,37,39,40);4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41);6,14-16,19,21,24H,1,7-13,17-18H2,2-5H3,(H,35,37)(H,36,38,39);4,12-14,17,19,22H,1,5-11,15-16,33H2,2-3H3,(H,34,36)(H,35,37,38);6,14-16,18,22H,1,7-13,17H2,2-5H3,(H,33,35)(H,34,36,37);4,10-12,16-17,19H,1,5-9,13-14H2,2-3H3,(H,31,34)(H,33,37)(H,32,35,36);5,10-12,15,17H,1,6-9,13H2,2-4H3,(H,29,32)(H,31,35)(H,30,33,34)/t20-,23?,25-;20-,22?,25-;19-,23-;19-,21?,24-;17-,19?,22-;18-,22-;16?,17-,19+;15-,17+/m11111100/s1
InChIKeyOZKITALHEGBEPN-IHLGDGLGSA-N
MW5064.82 g/mol
LogP38.81
Rot. Bonds105

About 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 167639685) has the molecular formula C244H300Cl12F6N50O37 and a molecular weight of 5064.82 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID167639685
Molecular FormulaC244H300Cl12F6N50O37
Molecular Weight5064.82 g/mol
Exact Mass5055.93
IUPAC Name1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(OC)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3CO)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N(C)C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCOCCN(C)C)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCC3CCCO3)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCCOC)c2n1
InChIInChI=1S/2C33H42Cl2N6O5.C32H38Cl2F2N6O4.C32H41Cl2N7O4.C30H37Cl2N7O4.C30H38Cl2N6O5.C28H32F2N6O5.C26H30F2N6O5/c1-5-22(42)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-3)16-27(45-4)30(28)35)38-32(31(21)40-33)36-10-6-7-11-41-12-8-23(18-41)43-2;1-4-23(43)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-2)16-27(45-3)30(28)35)38-32(31(21)40-33)36-10-5-6-11-41-12-7-8-22(41)18-42;1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42;1-6-22(42)13-19-8-12-45-18-24(19)38-32-36-16-20-14-23(27-28(33)25(43-4)15-26(44-5)29(27)34)37-31(30(20)39-32)35-9-11-41-10-7-21(17-41)40(2)3;1-4-20(40)11-17-6-10-43-16-22(17)37-30-35-14-18-12-21(25-26(31)23(41-2)13-24(42-3)27(25)32)36-29(28(18)38-30)34-7-9-39-8-5-19(33)15-39;1-6-20(39)13-18-7-10-43-17-22(18)36-30-34-16-19-14-21(25-26(31)23(40-4)15-24(41-5)27(25)32)35-29(28(19)37-30)33-8-11-42-12-9-38(2)3;1-4-22(37)33-17-7-9-40-14-19(17)35-28-32-12-15-10-18(23-24(29)20(38-2)11-21(39-3)25(23)30)34-27(26(15)36-28)31-13-16-6-5-8-41-16;1-5-20(35)31-15-6-8-39-13-17(15)33-26-30-12-14-10-16(32-25(24(14)34-26)29-7-9-36-2)21-22(27)18(37-3)11-19(38-4)23(21)28/h5,15-17,20,23,25H,1,6-14,18-19H2,2-4H3,(H,36,38)(H,37,39,40);4,15-17,20,22,25,42H,1,5-14,18-19H2,2-3H3,(H,36,38)(H,37,39,40);4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41);6,14-16,19,21,24H,1,7-13,17-18H2,2-5H3,(H,35,37)(H,36,38,39);4,12-14,17,19,22H,1,5-11,15-16,33H2,2-3H3,(H,34,36)(H,35,37,38);6,14-16,18,22H,1,7-13,17H2,2-5H3,(H,33,35)(H,34,36,37);4,10-12,16-17,19H,1,5-9,13-14H2,2-3H3,(H,31,34)(H,33,37)(H,32,35,36);5,10-12,15,17H,1,6-9,13H2,2-4H3,(H,29,32)(H,31,35)(H,30,33,34)/t20-,23?,25-;20-,22?,25-;19-,23-;19-,21?,24-;17-,19?,22-;18-,22-;16?,17-,19+;15-,17+/m11111100/s1
InChIKeyOZKITALHEGBEPN-IHLGDGLGSA-N
XLogP38.81
TPSA989.83 Ų
H-Bond Donors20
H-Bond Acceptors85
Rotatable Bonds105
Heavy Atoms349
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005064.82
LogP ≤ 538.81
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1085

Analyze 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide (CID 167639685) is 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCC(OC)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3CO)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N(C)C)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCC(N)C3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCOCCN(C)C)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCC3CCCO3)c2n1.C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(NCCOC)c2n1.
What is the InChIKey of 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is OZKITALHEGBEPN-IHLGDGLGSA-N. The full InChI is InChI=1S/2C33H42Cl2N6O5.C32H38Cl2F2N6O4.C32H41Cl2N7O4.C30H37Cl2N7O4.C30H38Cl2N6O5.C28H32F2N6O5.C26H30F2N6O5/c1-5-22(42)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-3)16-27(45-4)30(28)35)38-32(31(21)40-33)36-10-6-7-11-41-12-8-23(18-41)43-2;1-4-23(43)14-20-9-13-46-19-25(20)39-33-37-17-21-15-24(28-29(34)26(44-2)16-27(45-3)30(28)35)38-32(31(21)40-33)36-10-5-6-11-41-12-7-8-22(41)18-42;1-4-21(43)13-19-7-12-46-17-23(19)40-31-38-16-20-14-22(26-27(33)24(44-2)15-25(45-3)28(26)34)39-30(29(20)41-31)37-9-5-6-10-42-11-8-32(35,36)18-42;1-6-22(42)13-19-8-12-45-18-24(19)38-32-36-16-20-14-23(27-28(33)25(43-4)15-26(44-5)29(27)34)37-31(30(20)39-32)35-9-11-41-10-7-21(17-41)40(2)3;1-4-20(40)11-17-6-10-43-16-22(17)37-30-35-14-18-12-21(25-26(31)23(41-2)13-24(42-3)27(25)32)36-29(28(18)38-30)34-7-9-39-8-5-19(33)15-39;1-6-20(39)13-18-7-10-43-17-22(18)36-30-34-16-19-14-21(25-26(31)23(40-4)15-24(41-5)27(25)32)35-29(28(19)37-30)33-8-11-42-12-9-38(2)3;1-4-22(37)33-17-7-9-40-14-19(17)35-28-32-12-15-10-18(23-24(29)20(38-2)11-21(39-3)25(23)30)34-27(26(15)36-28)31-13-16-6-5-8-41-16;1-5-20(35)31-15-6-8-39-13-17(15)33-26-30-12-14-10-16(32-25(24(14)34-26)29-7-9-36-2)21-22(27)18(37-3)11-19(38-4)23(21)28/h5,15-17,20,23,25H,1,6-14,18-19H2,2-4H3,(H,36,38)(H,37,39,40);4,15-17,20,22,25,42H,1,5-14,18-19H2,2-3H3,(H,36,38)(H,37,39,40);4,14-16,19,23H,1,5-13,17-18H2,2-3H3,(H,37,39)(H,38,40,41);6,14-16,19,21,24H,1,7-13,17-18H2,2-5H3,(H,35,37)(H,36,38,39);4,12-14,17,19,22H,1,5-11,15-16,33H2,2-3H3,(H,34,36)(H,35,37,38);6,14-16,18,22H,1,7-13,17H2,2-5H3,(H,33,35)(H,34,36,37);4,10-12,16-17,19H,1,5-9,13-14H2,2-3H3,(H,31,34)(H,33,37)(H,32,35,36);5,10-12,15,17H,1,6-9,13H2,2-4H3,(H,29,32)(H,31,35)(H,30,33,34)/t20-,23?,25-;20-,22?,25-;19-,23-;19-,21?,24-;17-,19?,22-;18-,22-;16?,17-,19+;15-,17+/m11111100/s1.
What are the key properties of 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide?
1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 5064.82 g/mol, XLogP of 38.81, 105 rotatable bonds, 20 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[[8-[2-(3-aminopyrrolidin-1-yl)ethylamino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3,3-difluoropyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(3-methoxypyrrolidin-1-yl)butylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-methoxyethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide;N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(oxolan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 167639685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).