(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C32H36ClF2N7O5 — CID 66608822

About (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66608822) has the molecular formula C32H36ClF2N7O5 and a molecular weight of 672.13 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 66608822
• Molecular Formula: C32H36ClF2N7O5
• Molecular Weight: 672.13 g/mol
• Exact Mass: 671.24
• IUPAC Name: (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C(=O)[C@@H]1CCCN1)c1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C32H36ClF2N7O5/c1-7-24(43)39-16(2)29(44)41-27(32(3,4)5)31(46)42(30(45)20-9-8-12-36-20)22-13-17-21(14-23(22)47-6)37-15-38-28(17)40-19-11-10-18(34)25(33)26(19)35/h7,10-11,13-16,20,27,36H,1,8-9,12H2,2-6H3,(H,39,43)(H,41,44)(H,37,38,40)/t16-,20-,27+/m0/s1
• InChIKey: SMXPODUTIYWJKV-COYUYZSTSA-N
• XLogP: 4.15
• TPSA: 154.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.13
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66608822) is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is C=CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C(=O)[C@@H]1CCCN1)c1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is SMXPODUTIYWJKV-COYUYZSTSA-N. The full InChI is InChI=1S/C32H36ClF2N7O5/c1-7-24(43)39-16(2)29(44)41-27(32(3,4)5)31(46)42(30(45)20-9-8-12-36-20)22-13-17-21(14-23(22)47-6)37-15-38-28(17)40-19-11-10-18(34)25(33)26(19)35/h7,10-11,13-16,20,27,36H,1,8-9,12H2,2-6H3,(H,39,43)(H,41,44)(H,37,38,40)/t16-,20-,27+/m0/s1.

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

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 672.13 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).