1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)

C235H254Cl16F2N40O35 — CID 167629899

IUPAC1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)
SMILESC=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCN(C)CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3ccccc3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(CCO)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H37Cl2N5O4.C31H30Cl2N4O4.C30H32Cl2N6O5.C30H34Cl2N4O4.C29H30Cl2N6O4.C28H29Cl2F2N5O4.2C28H31Cl2N5O5/c1-5-21(39)10-20-16-42-17-24(20)36-27-12-22-19(15-34-27)11-23(28-29(32)25(40-3)13-26(41-4)30(28)33)37-31(22)35-14-18-6-8-38(2)9-7-18;1-4-21(38)10-20-16-41-17-24(20)36-27-12-22-19(15-34-27)11-23(37-31(22)35-14-18-8-6-5-7-9-18)28-29(32)25(39-2)13-26(40-3)30(28)33;1-4-20(40)7-19-15-43-16-23(19)36-26-9-21-18(13-33-26)8-22(27-28(31)24(41-2)10-25(42-3)29(27)32)37-30(21)34-11-17-12-35-38(14-17)5-6-39;1-4-20(37)9-19-15-40-16-23(19)35-26-11-21-18(14-33-26)10-22(36-30(21)34-13-17-7-5-6-8-17)27-28(31)24(38-2)12-25(39-3)29(27)32;1-5-19(38)6-18-14-41-15-22(18)35-25-8-20-17(12-32-25)7-21(36-29(20)33-10-16-11-34-37(2)13-16)26-27(30)23(39-3)9-24(40-4)28(26)31;1-4-23(38)36-19-13-41-12-18(19)35-22-8-16-14(11-33-22)7-17(37-27(16)34-15-5-6-28(31,32)10-15)24-25(29)20(39-2)9-21(40-3)26(24)30;2*1-4-24(36)34-20-14-40-13-19(20)33-23-10-17-15(12-31-23)9-18(35-28(17)32-16-5-7-39-8-6-16)25-26(29)21(37-2)11-22(38-3)27(25)30/h5,11-13,15,18,20,24H,1,6-10,14,16-17H2,2-4H3,(H,34,36)(H,35,37);4-9,11-13,15,20,24H,1,10,14,16-17H2,2-3H3,(H,34,36)(H,35,37);4,8-10,12-14,19,23,39H,1,5-7,11,15-16H2,2-3H3,(H,33,36)(H,34,37);4,10-12,14,17,19,23H,1,5-9,13,15-16H2,2-3H3,(H,33,35)(H,34,36);5,7-9,11-13,18,22H,1,6,10,14-15H2,2-4H3,(H,32,35)(H,33,36);4,7-9,11,15,18-19H,1,5-6,10,12-13H2,2-3H3,(H,33,35)(H,34,37)(H,36,38);2*4,9-12,16,19-20H,1,5-8,13-14H2,2-3H3,(H,31,33)(H,32,35)(H,34,36)/t2*20-,24+;2*19-,23+;18-,22+;15?,18-,19+;2*19-,20+/m00000111/s1
InChIKeyNQEXKEOLMZZDND-XXUJFIBMSA-N
MW4804.11 g/mol
LogP45.17
Rot. Bonds84

About 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)

1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) (PubChem CID 167629899) has the molecular formula C235H254Cl16F2N40O35 and a molecular weight of 4804.11 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide).

Molecular Properties

Compound Name1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)
PubChem CID167629899
Molecular FormulaC235H254Cl16F2N40O35
Molecular Weight4804.11 g/mol
Exact Mass4793.43
IUPAC Name1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)
SMILESC=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCN(C)CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3ccccc3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(CCO)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIInChI=1S/C31H37Cl2N5O4.C31H30Cl2N4O4.C30H32Cl2N6O5.C30H34Cl2N4O4.C29H30Cl2N6O4.C28H29Cl2F2N5O4.2C28H31Cl2N5O5/c1-5-21(39)10-20-16-42-17-24(20)36-27-12-22-19(15-34-27)11-23(28-29(32)25(40-3)13-26(41-4)30(28)33)37-31(22)35-14-18-6-8-38(2)9-7-18;1-4-21(38)10-20-16-41-17-24(20)36-27-12-22-19(15-34-27)11-23(37-31(22)35-14-18-8-6-5-7-9-18)28-29(32)25(39-2)13-26(40-3)30(28)33;1-4-20(40)7-19-15-43-16-23(19)36-26-9-21-18(13-33-26)8-22(27-28(31)24(41-2)10-25(42-3)29(27)32)37-30(21)34-11-17-12-35-38(14-17)5-6-39;1-4-20(37)9-19-15-40-16-23(19)35-26-11-21-18(14-33-26)10-22(36-30(21)34-13-17-7-5-6-8-17)27-28(31)24(38-2)12-25(39-3)29(27)32;1-5-19(38)6-18-14-41-15-22(18)35-25-8-20-17(12-32-25)7-21(36-29(20)33-10-16-11-34-37(2)13-16)26-27(30)23(39-3)9-24(40-4)28(26)31;1-4-23(38)36-19-13-41-12-18(19)35-22-8-16-14(11-33-22)7-17(37-27(16)34-15-5-6-28(31,32)10-15)24-25(29)20(39-2)9-21(40-3)26(24)30;2*1-4-24(36)34-20-14-40-13-19(20)33-23-10-17-15(12-31-23)9-18(35-28(17)32-16-5-7-39-8-6-16)25-26(29)21(37-2)11-22(38-3)27(25)30/h5,11-13,15,18,20,24H,1,6-10,14,16-17H2,2-4H3,(H,34,36)(H,35,37);4-9,11-13,15,20,24H,1,10,14,16-17H2,2-3H3,(H,34,36)(H,35,37);4,8-10,12-14,19,23,39H,1,5-7,11,15-16H2,2-3H3,(H,33,36)(H,34,37);4,10-12,14,17,19,23H,1,5-9,13,15-16H2,2-3H3,(H,33,35)(H,34,36);5,7-9,11-13,18,22H,1,6,10,14-15H2,2-4H3,(H,32,35)(H,33,36);4,7-9,11,15,18-19H,1,5-6,10,12-13H2,2-3H3,(H,33,35)(H,34,37)(H,36,38);2*4,9-12,16,19-20H,1,5-8,13-14H2,2-3H3,(H,31,33)(H,32,35)(H,34,36)/t2*20-,24+;2*19-,23+;18-,22+;15?,18-,19+;2*19-,20+/m00000111/s1
InChIKeyNQEXKEOLMZZDND-XXUJFIBMSA-N
XLogP45.17
TPSA870.46 Ų
H-Bond Donors20
H-Bond Acceptors72
Rotatable Bonds84
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004804.11
LogP ≤ 545.17
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1072

Analyze 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) with MolForge

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What is the IUPAC name of 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)?
The IUPAC name of 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) (CID 167629899) is 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide).
What is the SMILES notation for 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)?
The canonical SMILES for 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) is C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCC3CCN(C)CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3ccccc3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(C)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)C[C@H]1COC[C@H]1Nc1cc2c(NCc3cnn(CCO)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCC(F)(F)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NC3CCOCC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.
What is the InChIKey of 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)?
The InChIKey is NQEXKEOLMZZDND-XXUJFIBMSA-N. The full InChI is InChI=1S/C31H37Cl2N5O4.C31H30Cl2N4O4.C30H32Cl2N6O5.C30H34Cl2N4O4.C29H30Cl2N6O4.C28H29Cl2F2N5O4.2C28H31Cl2N5O5/c1-5-21(39)10-20-16-42-17-24(20)36-27-12-22-19(15-34-27)11-23(28-29(32)25(40-3)13-26(41-4)30(28)33)37-31(22)35-14-18-6-8-38(2)9-7-18;1-4-21(38)10-20-16-41-17-24(20)36-27-12-22-19(15-34-27)11-23(37-31(22)35-14-18-8-6-5-7-9-18)28-29(32)25(39-2)13-26(40-3)30(28)33;1-4-20(40)7-19-15-43-16-23(19)36-26-9-21-18(13-33-26)8-22(27-28(31)24(41-2)10-25(42-3)29(27)32)37-30(21)34-11-17-12-35-38(14-17)5-6-39;1-4-20(37)9-19-15-40-16-23(19)35-26-11-21-18(14-33-26)10-22(36-30(21)34-13-17-7-5-6-8-17)27-28(31)24(38-2)12-25(39-3)29(27)32;1-5-19(38)6-18-14-41-15-22(18)35-25-8-20-17(12-32-25)7-21(36-29(20)33-10-16-11-34-37(2)13-16)26-27(30)23(39-3)9-24(40-4)28(26)31;1-4-23(38)36-19-13-41-12-18(19)35-22-8-16-14(11-33-22)7-17(37-27(16)34-15-5-6-28(31,32)10-15)24-25(29)20(39-2)9-21(40-3)26(24)30;2*1-4-24(36)34-20-14-40-13-19(20)33-23-10-17-15(12-31-23)9-18(35-28(17)32-16-5-7-39-8-6-16)25-26(29)21(37-2)11-22(38-3)27(25)30/h5,11-13,15,18,20,24H,1,6-10,14,16-17H2,2-4H3,(H,34,36)(H,35,37);4-9,11-13,15,20,24H,1,10,14,16-17H2,2-3H3,(H,34,36)(H,35,37);4,8-10,12-14,19,23,39H,1,5-7,11,15-16H2,2-3H3,(H,33,36)(H,34,37);4,10-12,14,17,19,23H,1,5-9,13,15-16H2,2-3H3,(H,33,35)(H,34,36);5,7-9,11-13,18,22H,1,6,10,14-15H2,2-4H3,(H,32,35)(H,33,36);4,7-9,11,15,18-19H,1,5-6,10,12-13H2,2-3H3,(H,33,35)(H,34,37)(H,36,38);2*4,9-12,16,19-20H,1,5-8,13-14H2,2-3H3,(H,31,33)(H,32,35)(H,34,36)/t2*20-,24+;2*19-,23+;18-,22+;15?,18-,19+;2*19-,20+/m00000111/s1.
What are the key properties of 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide)?
1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) has a molecular weight of 4804.11 g/mol, XLogP of 45.17, 84 rotatable bonds, 20 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[5-(benzylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[5-(cyclopentylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(3,3-difluorocyclopentyl)amino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpiperidin-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[(1-methylpyrazol-4-yl)methylamino]-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one;bis(N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(oxan-4-ylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide) is sourced from PubChem (CID 167629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).