2-[3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

C28H33N7O3S — CID 156511121

About 2-[3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[3-[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 156511121) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 2-[3-[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-[3-[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: 156511121
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[3-[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(Nc4cccc(N5CCN(C(=O)CSC)CC5)c4)nc32)C1
• InChI: InChI=1S/C28H33N7O3S/c1-3-24(36)34-17-20(18-34)9-10-35-25(37)8-7-21-16-29-28(31-27(21)35)30-22-5-4-6-23(15-22)32-11-13-33(14-12-32)26(38)19-39-2/h3-8,15-16,20H,1,9-14,17-19H2,2H3,(H,29,30,31)
• InChIKey: CNYFCXVMQZIZTB-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[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-[3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156511121) is 2-[3-[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-[3-[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-[3-[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(Nc4cccc(N5CCN(C(=O)CSC)CC5)c4)nc32)C1.

What is the InChIKey of 2-[3-[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 CNYFCXVMQZIZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-3-24(36)34-17-20(18-34)9-10-35-25(37)8-7-21-16-29-28(31-27(21)35)30-22-5-4-6-23(15-22)32-11-13-33(14-12-32)26(38)19-39-2/h3-8,15-16,20H,1,9-14,17-19H2,2H3,(H,29,30,31).

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

2-[3-[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 547.69 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[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 156511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).