N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

C27H25ClN6O2 — CID 122475087

About N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475087) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• PubChem CID: 122475087
• Molecular Formula: C27H25ClN6O2
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccnc(-c4cccc(Cl)c4)c3n2)ccc1OC1CCN(C)C1
• InChI: InChI=1S/C27H25ClN6O2/c1-3-24(35)32-22-14-20(7-8-23(22)36-21-10-12-34(2)16-21)31-27-30-15-18-9-11-29-25(26(18)33-27)17-5-4-6-19(28)13-17/h3-9,11,13-15,21H,1,10,12,16H2,2H3,(H,32,35)(H,30,31,33)
• InChIKey: IDHAIPHBWUFQMX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	5.30
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[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475087) is N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccnc(-c4cccc(Cl)c4)c3n2)ccc1OC1CCN(C)C1.

What is the InChIKey of N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The InChIKey is IDHAIPHBWUFQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-3-24(35)32-22-14-20(7-8-23(22)36-21-10-12-34(2)16-21)31-27-30-15-18-9-11-29-25(26(18)33-27)17-5-4-6-19(28)13-17/h3-9,11,13-15,21H,1,10,12,16H2,2H3,(H,32,35)(H,30,31,33).

What are the key properties of N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 500.99 g/mol, XLogP of 5.30, 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[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).