N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C28H25ClN6O3 — CID 67334878

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 67334878) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 67334878
• Molecular Formula: C28H25ClN6O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)C1
• InChI: InChI=1S/C28H25ClN6O3/c1-2-26(36)35-12-10-18(15-35)28(37)34-19-6-8-24-22(13-19)27(32-17-31-24)33-20-7-9-25(23(29)14-20)38-16-21-5-3-4-11-30-21/h2-9,11,13-14,17-18H,1,10,12,15-16H2,(H,34,37)(H,31,32,33)
• InChIKey: WBWRRMZNIKFNOC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.97
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-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 67334878) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)C1.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is WBWRRMZNIKFNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-2-26(36)35-12-10-18(15-35)28(37)34-19-6-8-24-22(13-19)27(32-17-31-24)33-20-7-9-25(23(29)14-20)38-16-21-5-3-4-11-30-21/h2-9,11,13-14,17-18H,1,10,12,15-16H2,(H,34,37)(H,31,32,33).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 67334878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).