N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C29H34ClF2N7O4 — CID 140610756

About N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610756) has the molecular formula C29H34ClF2N7O4 and a molecular weight of 618.09 g/mol. Its IUPAC name is N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 140610756
• Molecular Formula: C29H34ClF2N7O4
• Molecular Weight: 618.09 g/mol
• Exact Mass: 617.23
• IUPAC Name: N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O)C(C)(C)C
• InChI: InChI=1S/C29H34ClF2N7O4/c1-14(33-5)26(41)38-24(29(2,3)4)28(43)39-10-6-7-20(39)27(42)37-19-11-15-18(12-21(19)40)34-13-35-25(15)36-17-9-8-16(31)22(30)23(17)32/h8-9,11-14,20,24,33,40H,6-7,10H2,1-5H3,(H,37,42)(H,38,41)(H,34,35,36)/t14-,20?,24+/m0/s1
• InChIKey: NMWDGBHJDPXBBU-MNZUTZLXSA-N
• XLogP: 4.08
• TPSA: 148.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610756) is N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O)C(C)(C)C.

What is the InChIKey of N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NMWDGBHJDPXBBU-MNZUTZLXSA-N. The full InChI is InChI=1S/C29H34ClF2N7O4/c1-14(33-5)26(41)38-24(29(2,3)4)28(43)39-10-6-7-20(39)27(42)37-19-11-15-18(12-21(19)40)34-13-35-25(15)36-17-9-8-16(31)22(30)23(17)32/h8-9,11-14,20,24,33,40H,6-7,10H2,1-5H3,(H,37,42)(H,38,41)(H,34,35,36)/t14-,20?,24+/m0/s1.

What are the key properties of N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 618.09 g/mol, XLogP of 4.08, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-2,4-difluoroanilino)-7-hydroxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140610756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).