N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C28H28ClN7O — CID 122474864

About N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474864) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474864
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3nccc(-c4cccc(Cl)c4)c3n2)ccc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C28H28ClN7O/c1-4-26(37)33-23-15-20(8-9-25(23)36(3)21-11-13-35(2)17-21)32-28-31-16-24-27(34-28)22(10-12-30-24)18-6-5-7-19(29)14-18/h4-10,12,14-16,21H,1,11,13,17H2,2-3H3,(H,33,37)(H,31,32,34)
• InChIKey: BCHMGOUBPMBROI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474864) is N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3nccc(-c4cccc(Cl)c4)c3n2)ccc1N(C)C1CCN(C)C1.

What is the InChIKey of N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is BCHMGOUBPMBROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c1-4-26(37)33-23-15-20(8-9-25(23)36(3)21-11-13-35(2)17-21)32-28-31-16-24-27(34-28)22(10-12-30-24)18-6-5-7-19(29)14-18/h4-10,12,14-16,21H,1,11,13,17H2,2-3H3,(H,33,37)(H,31,32,34).

What are the key properties of N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 514.03 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).