6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C97H102N24O8S4 — CID 157211014

About 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157211014) has the molecular formula C97H102N24O8S4 and a molecular weight of 1860.31 g/mol. Its IUPAC name is 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157211014
• Molecular Formula: C97H102N24O8S4
• Molecular Weight: 1860.31 g/mol
• Exact Mass: 1858.72
• IUPAC Name: 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)S(=O)(=O)c1cccnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.CC1=C(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(Cc3ccncc3S(=O)(=O)c3nccs3)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnccc2S(C)=O)c1=O
• InChI: InChI=1S/C33H34N8O3S2.C32H35N9O3S.C32H33N7O2S/c1-22-4-3-5-27(22)28-18-24-19-36-32(37-25-6-8-26(9-7-25)40-15-13-39(2)14-16-40)38-30(24)41(31(28)42)21-23-10-11-34-20-29(23)46(43,44)33-35-12-17-45-33;1-21(2)45(43,44)29-8-5-15-35-28(29)20-41-30-22(16-27(31(41)42)38-26-7-4-14-34-19-26)17-36-32(40-30)39-24-11-9-23(10-12-24)37-25-6-3-13-33-18-25;1-21-6-4-5-7-26(21)27-17-23-19-35-32(36-25-8-9-28(22(2)16-25)38-14-12-33-13-15-38)37-30(23)39(31(27)40)20-24-18-34-11-10-29(24)42(3)41/h6-12,17-20H,3-5,13-16,21H2,1-2H3,(H,36,37,38);4-5,7-12,14-17,19,21,25,33,37-38H,3,6,13,18,20H2,1-2H3,(H,36,39,40);4-11,16-19,33H,12-15,20H2,1-3H3,(H,35,36,37)
• InChIKey: ARWSNWJKVNSWDG-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 387.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.31
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 157211014) is 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is CC(C)S(=O)(=O)c1cccnc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.CC1=C(c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(Cc3ccncc3S(=O)(=O)c3nccs3)c2=O)CCC1.Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnccc2S(C)=O)c1=O.

What is the InChIKey of 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ARWSNWJKVNSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3S2.C32H35N9O3S.C32H33N7O2S/c1-22-4-3-5-27(22)28-18-24-19-36-32(37-25-6-8-26(9-7-25)40-15-13-39(2)14-16-40)38-30(24)41(31(28)42)21-23-10-11-34-20-29(23)46(43,44)33-35-12-17-45-33;1-21(2)45(43,44)29-8-5-15-35-28(29)20-41-30-22(16-27(31(41)42)38-26-7-4-14-34-19-26)17-36-32(40-30)39-24-11-9-23(10-12-24)37-25-6-3-13-33-18-25;1-21-6-4-5-7-26(21)27-17-23-19-35-32(36-25-8-9-28(22(2)16-25)38-14-12-33-13-15-38)37-30(23)39(31(27)40)20-24-18-34-11-10-29(24)42(3)41/h6-12,17-20H,3-5,13-16,21H2,1-2H3,(H,36,37,38);4-5,7-12,14-17,19,21,25,33,37-38H,3,6,13,18,20H2,1-2H3,(H,36,39,40);4-11,16-19,33H,12-15,20H2,1-3H3,(H,35,36,37).

What are the key properties of 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1860.31 g/mol, XLogP of 13.85, 25 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylcyclopenten-1-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-methylsulfinyl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-8-[(3-propan-2-ylsulfonyl-2-pyridinyl)methyl]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157211014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).