(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C30H29ClF2N6O3 — CID 167227007

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 167227007) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 167227007
• Molecular Formula: C30H29ClF2N6O3
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.20
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: CN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1OCC(F)F
• InChI: InChI=1S/C30H29ClF2N6O3/c1-39-14-4-6-21(39)8-12-27(40)38-24-10-9-23-28(29(24)42-17-26(32)33)30(36-18-35-23)37-19-7-11-25(22(31)15-19)41-16-20-5-2-3-13-34-20/h2-3,5,7-13,15,18,21,26H,4,6,14,16-17H2,1H3,(H,38,40)(H,35,36,37)/b12-8+
• InChIKey: JXOMRJYZWIAOQW-XYOKQWHBSA-N
• XLogP: 6.23
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 167227007) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is CN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1OCC(F)F.

What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is JXOMRJYZWIAOQW-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-39-14-4-6-21(39)8-12-27(40)38-24-10-9-23-28(29(24)42-17-26(32)33)30(36-18-35-23)37-19-7-11-25(22(31)15-19)41-16-20-5-2-3-13-34-20/h2-3,5,7-13,15,18,21,26H,4,6,14,16-17H2,1H3,(H,38,40)(H,35,36,37)/b12-8+.

What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 595.05 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2,2-difluoroethoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 167227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).