1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one

C124H157Cl8N25O16 — CID 161196023

About 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)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-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (PubChem CID 161196023) has the molecular formula C124H157Cl8N25O16 and a molecular weight of 2537.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• PubChem CID: 161196023
• Molecular Formula: C124H157Cl8N25O16
• Molecular Weight: 2537.40 g/mol
• Exact Mass: 2531.97
• IUPAC Name: 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCNC(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCN(C)CC3)c2n1
• InChI: InChI=1S/C32H40Cl2N6O4.C31H39Cl2N7O4.C31H40Cl2N6O4.C30H38Cl2N6O4/c1-4-22(41)15-20-9-14-44-19-24(20)38-32-36-18-21-16-23(27-28(33)25(42-2)17-26(43-3)29(27)34)37-31(30(21)39-32)35-10-5-6-11-40-12-7-8-13-40;1-5-21(41)14-19-6-13-44-18-23(19)37-31-35-17-20-15-22(26-27(32)24(42-3)16-25(43-4)28(26)33)36-30(29(20)38-31)34-7-8-40-11-9-39(2)10-12-40;1-6-21(40)13-19-9-12-43-17-23(19)38-31-36-16-20-14-22(26-27(32)24(41-4)15-25(42-5)28(26)33)37-30(29(20)39-31)35-11-8-7-10-34-18(2)3;1-6-20(39)13-18-9-12-42-17-22(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)33-10-7-8-11-38(2)3/h4,16-18,20,24H,1,5-15,19H2,2-3H3,(H,35,37)(H,36,38,39);5,15-17,19,23H,1,6-14,18H2,2-4H3,(H,34,36)(H,35,37,38);6,14-16,18-19,23,34H,1,7-13,17H2,2-5H3,(H,35,37)(H,36,38,39);6,14-16,18,22H,1,7-13,17H2,2-5H3,(H,33,35)(H,34,36,37)/t20-,24-;2*19-,23-;18-,22-/m1111/s1
• InChIKey: UUITVBQCVTZBDI-PFXUBTHKSA-N
• XLogP: 22.80
• TPSA: 454.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 55
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.40
LogP ≤ 5	22.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one (CID 161196023) is 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCN3CCCC3)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCCCNC(C)C)c2n1.C=CC(=O)C[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCCN3CCN(C)CC3)c2n1.

What is the InChIKey of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one?

The InChIKey is UUITVBQCVTZBDI-PFXUBTHKSA-N. The full InChI is InChI=1S/C32H40Cl2N6O4.C31H39Cl2N7O4.C31H40Cl2N6O4.C30H38Cl2N6O4/c1-4-22(41)15-20-9-14-44-19-24(20)38-32-36-18-21-16-23(27-28(33)25(42-2)17-26(43-3)29(27)34)37-31(30(21)39-32)35-10-5-6-11-40-12-7-8-13-40;1-5-21(41)14-19-6-13-44-18-23(19)37-31-35-17-20-15-22(26-27(32)24(42-3)16-25(43-4)28(26)33)36-30(29(20)38-31)34-7-8-40-11-9-39(2)10-12-40;1-6-21(40)13-19-9-12-43-17-23(19)38-31-36-16-20-14-22(26-27(32)24(41-4)15-25(42-5)28(26)33)37-30(29(20)39-31)35-11-8-7-10-34-18(2)3;1-6-20(39)13-18-9-12-42-17-22(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)33-10-7-8-11-38(2)3/h4,16-18,20,24H,1,5-15,19H2,2-3H3,(H,35,37)(H,36,38,39);5,15-17,19,23H,1,6-14,18H2,2-4H3,(H,34,36)(H,35,37,38);6,14-16,18-19,23,34H,1,7-13,17H2,2-5H3,(H,35,37)(H,36,38,39);6,14-16,18,22H,1,7-13,17H2,2-5H3,(H,33,35)(H,34,36,37)/t20-,24-;2*19-,23-;18-,22-/m1111/s1.

What are the key properties of 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)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-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one has a molecular weight of 2537.40 g/mol, XLogP of 22.80, 55 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[4-(dimethylamino)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-(4-methylpiperazin-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-(propan-2-ylamino)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-pyrrolidin-1-ylbutylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]but-3-en-2-one is sourced from PubChem (CID 161196023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).