1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C114H125Cl8F4N21O16 — CID 159074325

About 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 159074325) has the molecular formula C114H125Cl8F4N21O16 and a molecular weight of 2405.00 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 159074325
• Molecular Formula: C114H125Cl8F4N21O16
• Molecular Weight: 2405.00 g/mol
• Exact Mass: 2399.71
• IUPAC Name: 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCCC3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(C)CC3)c2n1
• InChI: InChI=1S/C30H36Cl2N6O4.C29H33Cl2N5O4.C28H29Cl2F2N5O4.C27H27Cl2F2N5O4/c1-5-20(39)10-19-15-42-16-22(19)36-30-34-14-18-11-21(25-26(31)23(40-3)12-24(41-4)27(25)32)35-29(28(18)37-30)33-13-17-6-8-38(2)9-7-17;1-4-19(37)9-18-14-40-15-21(18)35-29-33-13-17-10-20(24-25(30)22(38-2)11-23(39-3)26(24)31)34-28(27(17)36-29)32-12-16-7-5-6-8-16;1-4-17(38)7-15-12-41-13-19(15)36-27-33-11-14-8-18(22-23(29)20(39-2)9-21(40-3)24(22)30)35-26(25(14)37-27)34-16-5-6-28(31,32)10-16;1-4-16(37)5-14-11-40-12-18(14)35-26-32-10-13-6-17(21-22(28)19(38-2)7-20(39-3)23(21)29)34-25(24(13)36-26)33-15-8-27(30,31)9-15/h5,11-12,14,17,19,22H,1,6-10,13,15-16H2,2-4H3,(H,33,35)(H,34,36,37);4,10-11,13,16,18,21H,1,5-9,12,14-15H2,2-3H3,(H,32,34)(H,33,35,36);4,8-9,11,15-16,19H,1,5-7,10,12-13H2,2-3H3,(H,34,35)(H,33,36,37);4,6-7,10,14-15,18H,1,5,8-9,11-12H2,2-3H3,(H,33,34)(H,32,35,36)/t19-,22+;18-,21+;15-,16?,19+;14-,18+/m0000/s1
• InChIKey: KABFBBSHVNJVCG-YQWUSHGBSA-N
• XLogP: 23.52
• TPSA: 433.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2405.00
LogP ≤ 5	23.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 159074325) is 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC3CCC(F)(F)C3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCCC3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCC3CCN(C)CC3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is KABFBBSHVNJVCG-YQWUSHGBSA-N. The full InChI is InChI=1S/C30H36Cl2N6O4.C29H33Cl2N5O4.C28H29Cl2F2N5O4.C27H27Cl2F2N5O4/c1-5-20(39)10-19-15-42-16-22(19)36-30-34-14-18-11-21(25-26(31)23(40-3)12-24(41-4)27(25)32)35-29(28(18)37-30)33-13-17-6-8-38(2)9-7-17;1-4-19(37)9-18-14-40-15-21(18)35-29-33-13-17-10-20(24-25(30)22(38-2)11-23(39-3)26(24)31)34-28(27(17)36-29)32-12-16-7-5-6-8-16;1-4-17(38)7-15-12-41-13-19(15)36-27-33-11-14-8-18(22-23(29)20(39-2)9-21(40-3)24(22)30)35-26(25(14)37-27)34-16-5-6-28(31,32)10-16;1-4-16(37)5-14-11-40-12-18(14)35-26-32-10-13-6-17(21-22(28)19(38-2)7-20(39-3)23(21)29)34-25(24(13)36-26)33-15-8-27(30,31)9-15/h5,11-12,14,17,19,22H,1,6-10,13,15-16H2,2-4H3,(H,33,35)(H,34,36,37);4,10-11,13,16,18,21H,1,5-9,12,14-15H2,2-3H3,(H,32,34)(H,33,35,36);4,8-9,11,15-16,19H,1,5-7,10,12-13H2,2-3H3,(H,34,35)(H,33,36,37);4,6-7,10,14-15,18H,1,5,8-9,11-12H2,2-3H3,(H,33,34)(H,32,35,36)/t19-,22+;18-,21+;15-,16?,19+;14-,18+/m0000/s1.

What are the key properties of 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2405.00 g/mol, XLogP of 23.52, 42 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[8-(cyclopentylmethylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclobutyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(3,3-difluorocyclopentyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpiperidin-4-yl)methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 159074325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).