6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide

C97H120Cl6N40O10S5 — CID 161152811

About 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide

6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide (PubChem CID 161152811) has the molecular formula C97H120Cl6N40O10S5 and a molecular weight of 2379.35 g/mol. Its IUPAC name is 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide
• PubChem CID: 161152811
• Molecular Formula: C97H120Cl6N40O10S5
• Molecular Weight: 2379.35 g/mol
• Exact Mass: 2374.68
• IUPAC Name: 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide
• SMILES: CN1CCN(c2nc(NCCS(=O)(=O)NCc3ccccn3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3cccc(Cl)n3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3cccnc3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3ncccn3)c3cc(Cl)ncc3n2)CC1.Cc1cc(CS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)n(C)c1
• InChI: InChI=1S/C21H28ClN7O2S.C20H25ClN8O2S.C19H22Cl2N8O2S.C19H23ClN8O2S.C18H22ClN9O2S/c1-15-10-16(28(3)13-15)14-32(30,31)9-4-23-20-17-11-19(22)24-12-18(17)25-21(26-20)29-7-5-27(2)6-8-29;1-28-7-9-29(10-8-28)20-26-17-14-24-18(21)12-16(17)19(27-20)23-6-11-32(30,31)25-13-15-4-2-3-5-22-15;1-28-6-8-29(9-7-28)19-24-14-12-23-16(21)11-13(14)18(26-19)22-5-10-32(30,31)27-17-4-2-3-15(20)25-17;1-27-6-8-28(9-7-27)19-24-16-13-23-17(20)11-15(16)18(25-19)22-5-10-31(29,30)26-14-3-2-4-21-12-14;1-27-6-8-28(9-7-27)18-24-14-12-23-15(19)11-13(14)16(25-18)20-5-10-31(29,30)26-17-21-3-2-4-22-17/h10-13H,4-9,14H2,1-3H3,(H,23,25,26);2-5,12,14,25H,6-11,13H2,1H3,(H,23,26,27);2-4,11-12H,5-10H2,1H3,(H,25,27)(H,22,24,26);2-4,11-13,26H,5-10H2,1H3,(H,22,24,25);2-4,11-12H,5-10H2,1H3,(H,20,24,25)(H,21,22,26)
• InChIKey: UOXFBKATKJQWBE-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 574.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 36
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.35
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide?

The IUPAC name of 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide (CID 161152811) is 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide.

What is the SMILES notation for 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide?

The canonical SMILES for 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide is CN1CCN(c2nc(NCCS(=O)(=O)NCc3ccccn3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3cccc(Cl)n3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3cccnc3)c3cc(Cl)ncc3n2)CC1.CN1CCN(c2nc(NCCS(=O)(=O)Nc3ncccn3)c3cc(Cl)ncc3n2)CC1.Cc1cc(CS(=O)(=O)CCNc2nc(N3CCN(C)CC3)nc3cnc(Cl)cc23)n(C)c1.

What is the InChIKey of 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide?

The InChIKey is UOXFBKATKJQWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O2S.C20H25ClN8O2S.C19H22Cl2N8O2S.C19H23ClN8O2S.C18H22ClN9O2S/c1-15-10-16(28(3)13-15)14-32(30,31)9-4-23-20-17-11-19(22)24-12-18(17)25-21(26-20)29-7-5-27(2)6-8-29;1-28-7-9-29(10-8-28)20-26-17-14-24-18(21)12-16(17)19(27-20)23-6-11-32(30,31)25-13-15-4-2-3-5-22-15;1-28-6-8-29(9-7-28)19-24-14-12-23-16(21)11-13(14)18(26-19)22-5-10-32(30,31)27-17-4-2-3-15(20)25-17;1-27-6-8-28(9-7-27)19-24-16-13-23-17(20)11-15(16)18(25-19)22-5-10-31(29,30)26-14-3-2-4-21-12-14;1-27-6-8-28(9-7-27)18-24-14-12-23-15(19)11-13(14)16(25-18)20-5-10-31(29,30)26-17-21-3-2-4-22-17/h10-13H,4-9,14H2,1-3H3,(H,23,25,26);2-5,12,14,25H,6-11,13H2,1H3,(H,23,26,27);2-4,11-12H,5-10H2,1H3,(H,25,27)(H,22,24,26);2-4,11-13,26H,5-10H2,1H3,(H,22,24,25);2-4,11-12H,5-10H2,1H3,(H,20,24,25)(H,21,22,26).

What are the key properties of 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide?

6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide has a molecular weight of 2379.35 g/mol, XLogP of 8.55, 36 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[(1,4-dimethylpyrrol-2-yl)methylsulfonyl]ethyl]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(6-chloro-2-pyridinyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyridin-3-ylethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(pyridin-2-ylmethyl)ethanesulfonamide;2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylethanesulfonamide is sourced from PubChem (CID 161152811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).