N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide

C27H32N8O3 — CID 156511127

About N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide

N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 156511127) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
• PubChem CID: 156511127
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
• SMILES: C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)NC)CC5)cc4)nc32)C1
• InChI: InChI=1S/C27H32N8O3/c1-3-23(36)34-17-19(18-34)10-11-35-24(37)9-4-20-16-29-26(31-25(20)35)30-21-5-7-22(8-6-21)32-12-14-33(15-13-32)27(38)28-2/h3-9,16,19H,1,10-15,17-18H2,2H3,(H,28,38)(H,29,30,31)
• InChIKey: ISTIUZKAZBJFRF-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide?

The IUPAC name of N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide (CID 156511127) is N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(=O)NC)CC5)cc4)nc32)C1.

What is the InChIKey of N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide?

The InChIKey is ISTIUZKAZBJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-3-23(36)34-17-19(18-34)10-11-35-24(37)9-4-20-16-29-26(31-25(20)35)30-21-5-7-22(8-6-21)32-12-14-33(15-13-32)27(38)28-2/h3-9,16,19H,1,10-15,17-18H2,2H3,(H,28,38)(H,29,30,31).

What are the key properties of N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide?

N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 156511127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).