2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C104H126N30O10S — CID 160914840

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160914840) has the molecular formula C104H126N30O10S and a molecular weight of 1988.42 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160914840
• Molecular Formula: C104H126N30O10S
• Molecular Weight: 1988.42 g/mol
• Exact Mass: 1987.00
• IUPAC Name: 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)CSC)CC5)cc4)nc32)C1.C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc32)C1.C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)CC1.C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4cnn(C)c4)nc32)[C@@H](CC)C1
• InChI: InChI=1S/C28H33N7O3S.C27H34N8O2.C27H31N7O3.C22H28N8O2/c1-3-24(36)34-17-20(18-34)10-11-35-25(37)9-4-21-16-29-28(31-27(21)35)30-22-5-7-23(8-6-22)32-12-14-33(15-13-32)26(38)19-39-2;1-3-24(36)34-17-12-32(13-18-34)14-19-35-25(37)9-4-21-20-28-27(30-26(21)35)29-22-5-7-23(8-6-22)33-15-10-31(2)11-16-33;1-3-24(36)33-17-20(18-33)10-11-34-25(37)9-4-21-16-28-27(30-26(21)34)29-22-5-7-23(8-6-22)32-14-12-31(13-15-32)19(2)35;1-4-18-15-29(19(31)5-2)9-8-28(18)10-11-30-20(32)7-6-16-12-23-22(26-21(16)30)25-17-13-24-27(3)14-17/h3-9,16,20H,1,10-15,17-19H2,2H3,(H,29,30,31);3-9,20H,1,10-19H2,2H3,(H,28,29,30);3-9,16,20H,1,10-15,17-18H2,2H3,(H,28,29,30);5-7,12-14,18H,2,4,8-11,15H2,1,3H3,(H,23,25,26)/t;;;18-/m...0/s1
• InChIKey: SRGNEUIHZSRJRS-LJSHLJHXSA-N
• XLogP: 7.81
• TPSA: 398.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1988.42
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 160914840) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)CSC)CC5)cc4)nc32)C1.C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc32)C1.C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)CC1.C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4cnn(C)c4)nc32)[C@@H](CC)C1.

What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SRGNEUIHZSRJRS-LJSHLJHXSA-N. The full InChI is InChI=1S/C28H33N7O3S.C27H34N8O2.C27H31N7O3.C22H28N8O2/c1-3-24(36)34-17-20(18-34)10-11-35-25(37)9-4-21-16-29-28(31-27(21)35)30-22-5-7-23(8-6-22)32-12-14-33(15-13-32)26(38)19-39-2;1-3-24(36)34-17-12-32(13-18-34)14-19-35-25(37)9-4-21-20-28-27(30-26(21)35)29-22-5-7-23(8-6-22)33-15-10-31(2)11-16-33;1-3-24(36)33-17-20(18-33)10-11-34-25(37)9-4-21-16-28-27(30-26(21)34)29-22-5-7-23(8-6-22)32-14-12-31(13-15-32)19(2)35;1-4-18-15-29(19(31)5-2)9-8-28(18)10-11-30-20(32)7-6-16-12-23-22(26-21(16)30)25-17-13-24-27(3)14-17/h3-9,16,20H,1,10-15,17-19H2,2H3,(H,29,30,31);3-9,20H,1,10-19H2,2H3,(H,28,29,30);3-9,16,20H,1,10-15,17-18H2,2H3,(H,28,29,30);5-7,12-14,18H,2,4,8-11,15H2,1,3H3,(H,23,25,26)/t;;;18-/m...0/s1.

What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1988.42 g/mol, XLogP of 7.81, 30 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[(2S)-2-ethyl-4-prop-2-enoylpiperazin-1-yl]ethyl]-2-[(1-methylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160914840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).