8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C₁₂₉H₁₃₈FN₂₇O₅S₂ — CID 157138327

About 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157138327) has the molecular formula C₁₂₉H₁₃₈FN₂₇O₅S₂ and a molecular weight of 2229.84 g/mol. Its IUPAC name is 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157138327
• Molecular Formula: C₁₂₉H₁₃₈FN₂₇O₅S₂
• Molecular Weight: 2229.84 g/mol
• Exact Mass: 2228.08
• IUPAC Name: 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2sccc2C2=CCCC2)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2ccsc2C2CCNC2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2nnn(C)c2C2CC2)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(C4=C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccncc2-c2ccncc2)c1=O
• InChI: InChI=1S/C38H34FN7O.C33H35N5OS.C31H37N7OS.C27H32N8O2/c1-23-6-4-5-7-31(23)33-18-29-20-42-38(44-30-8-9-32(35(39)19-30)28-16-24(2)43-25(3)17-28)45-36(29)46(37(33)47)22-27-12-15-41-21-34(27)26-10-13-40-14-11-26;1-21(22-8-9-22)29-17-26-19-35-33(36-27-12-10-23(11-13-27)25-7-4-15-34-18-25)37-31(26)38(32(29)39)20-30-28(14-16-40-30)24-5-2-3-6-24;1-20(2)21(3)27-16-24-18-34-31(35-25-4-6-26(7-5-25)37-13-11-32-12-14-37)36-29(24)38(30(27)39)19-23-9-15-40-28(23)22-8-10-33-17-22;1-4-37-23-13-20-14-28-27(29-21-9-7-17(8-10-21)19-11-12-33(2)15-19)30-25(20)35(26(23)36)16-22-24(18-5-6-18)34(3)32-31-22/h4-16,18-21,24-25,43H,17,22H2,1-3H3,(H,42,44,45);5,10-14,16-17,19,22,25,34H,1-4,6-9,15,18,20H2,(H,35,36,37);4-7,9,15-16,18,20,22,32-33H,3,8,10-14,17,19H2,1-2H3,(H,34,35,36);7-10,13-14,18-19H,4-6,11-12,15-16H2,1-3H3,(H,28,29,30)/t24-,25+;;;/m1.../s1
• InChIKey: AJWUTQJZUDTVCD-ZFIUDZBFSA-N
• XLogP: 22.62
• TPSA: 359.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.84
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157138327) is 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2sccc2C2=CCCC2)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2ccsc2C2CCNC2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(Cc2nnn(C)c2C2CC2)c1=O.Cc1ccccc1-c1cc2cnc(Nc3ccc(C4=C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccncc2-c2ccncc2)c1=O.

What is the InChIKey of 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AJWUTQJZUDTVCD-ZFIUDZBFSA-N. The full InChI is InChI=1S/C38H34FN7O.C33H35N5OS.C31H37N7OS.C27H32N8O2/c1-23-6-4-5-7-31(23)33-18-29-20-42-38(44-30-8-9-32(35(39)19-30)28-16-24(2)43-25(3)17-28)45-36(29)46(37(33)47)22-27-12-15-41-21-34(27)26-10-13-40-14-11-26;1-21(22-8-9-22)29-17-26-19-35-33(36-27-12-10-23(11-13-27)25-7-4-15-34-18-25)37-31(26)38(32(29)39)20-30-28(14-16-40-30)24-5-2-3-6-24;1-20(2)21(3)27-16-24-18-34-31(35-25-4-6-26(7-5-25)37-13-11-32-12-14-37)36-29(24)38(30(27)39)19-23-9-15-40-28(23)22-8-10-33-17-22;1-4-37-23-13-20-14-28-27(29-21-9-7-17(8-10-21)19-11-12-33(2)15-19)30-25(20)35(26(23)36)16-22-24(18-5-6-18)34(3)32-31-22/h4-16,18-21,24-25,43H,17,22H2,1-3H3,(H,42,44,45);5,10-14,16-17,19,22,25,34H,1-4,6-9,15,18,20H2,(H,35,36,37);4-7,9,15-16,18,20,22,32-33H,3,8,10-14,17,19H2,1-2H3,(H,34,35,36);7-10,13-14,18-19H,4-6,11-12,15-16H2,1-3H3,(H,28,29,30)/t24-,25+;;;/m1.../s1.

What are the key properties of 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2229.84 g/mol, XLogP of 22.62, 31 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(cyclopenten-1-yl)thiophen-2-yl]methyl]-6-(1-cyclopropylethenyl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopropyl-1-methyltriazol-4-yl)methyl]-6-ethoxy-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(2S,6R)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-3-fluoroanilino]-6-(2-methylphenyl)-8-[(3-pyridin-4-yl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)-8-[(2-pyrrolidin-3-ylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157138327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157138327 — identifiers, structure, computed properties (public domain)

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