(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide

C30H37ClFN7O4 — CID 42600381

About (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide

(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide (PubChem CID 42600381) has the molecular formula C30H37ClFN7O4 and a molecular weight of 614.12 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
• PubChem CID: 42600381
• Molecular Formula: C30H37ClFN7O4
• Molecular Weight: 614.12 g/mol
• Exact Mass: 613.26
• IUPAC Name: (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H](CCCCCC(N)=O)NC(=O)C1CCCCN1C
• InChI: InChI=1S/C30H37ClFN7O4/c1-39-13-7-6-9-25(39)30(42)37-22(8-4-3-5-10-27(33)40)29(41)38-24-15-19-23(16-26(24)43-2)34-17-35-28(19)36-18-11-12-21(32)20(31)14-18/h11-12,14-17,22,25H,3-10,13H2,1-2H3,(H2,33,40)(H,37,42)(H,38,41)(H,34,35,36)/t22-,25?/m0/s1
• InChIKey: NGRYIHGMMQKXCV-XADRRFQNSA-N
• XLogP: 4.52
• TPSA: 151.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.12
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?

The IUPAC name of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide (CID 42600381) is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide.

What is the SMILES notation for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?

The canonical SMILES for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H](CCCCCC(N)=O)NC(=O)C1CCCCN1C.

What is the InChIKey of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?

The InChIKey is NGRYIHGMMQKXCV-XADRRFQNSA-N. The full InChI is InChI=1S/C30H37ClFN7O4/c1-39-13-7-6-9-25(39)30(42)37-22(8-4-3-5-10-27(33)40)29(41)38-24-15-19-23(16-26(24)43-2)34-17-35-28(19)36-18-11-12-21(32)20(31)14-18/h11-12,14-17,22,25H,3-10,13H2,1-2H3,(H2,33,40)(H,37,42)(H,38,41)(H,34,35,36)/t22-,25?/m0/s1.

What are the key properties of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?

(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide has a molecular weight of 614.12 g/mol, XLogP of 4.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide is sourced from PubChem (CID 42600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).