(E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C29H29ClN6O4 — CID 170170016

About (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 170170016) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 170170016
• Molecular Formula: C29H29ClN6O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(Cl)c(Oc4ccccn4)cc3OC)c2cc1NC(=O)/C=C/C1CCCN1C
• InChI: InChI=1S/C29H29ClN6O4/c1-36-12-6-7-18(36)9-10-27(37)34-22-13-19-21(15-25(22)38-2)32-17-33-29(19)35-23-14-20(30)24(16-26(23)39-3)40-28-8-4-5-11-31-28/h4-5,8-11,13-18H,6-7,12H2,1-3H3,(H,34,37)(H,32,33,35)/b10-9+
• InChIKey: QYVHBKIDDYCTOK-MDZDMXLPSA-N
• XLogP: 5.82
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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 (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 170170016) is (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is COc1cc2ncnc(Nc3cc(Cl)c(Oc4ccccn4)cc3OC)c2cc1NC(=O)/C=C/C1CCCN1C.

What is the InChIKey of (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is QYVHBKIDDYCTOK-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-36-12-6-7-18(36)9-10-27(37)34-22-13-19-21(15-25(22)38-2)32-17-33-29(19)35-23-14-20(30)24(16-26(23)39-3)40-28-8-4-5-11-31-28/h4-5,8-11,13-18H,6-7,12H2,1-3H3,(H,34,37)(H,32,33,35)/b10-9+.

What are the key properties of (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

(E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 561.04 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 170170016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).