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

C30H36ClF2N7O4 — CID 66609751

IUPAC(2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C30H36ClF2N7O4/c1-15(34-4)27(41)39-25(29(43)40-28(42)20-7-6-10-35-20)30(2,3)13-16-11-17-21(12-22(16)44-5)36-14-37-26(17)38-19-9-8-18(32)23(31)24(19)33/h8-9,11-12,14-15,20,25,34-35H,6-7,10,13H2,1-5H3,(H,39,41)(H,36,37,38)(H,40,42,43)/t15-,20-,25+/m0/s1
InChIKeyLBEVMXPOQCDHGA-PCKXHRCSSA-N
MW632.11 g/mol
LogP3.37
Rot. Bonds11

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

(2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66609751) has the molecular formula C30H36ClF2N7O4 and a molecular weight of 632.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID66609751
Molecular FormulaC30H36ClF2N7O4
Molecular Weight632.11 g/mol
Exact Mass631.25
IUPAC Name(2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C30H36ClF2N7O4/c1-15(34-4)27(41)39-25(29(43)40-28(42)20-7-6-10-35-20)30(2,3)13-16-11-17-21(12-22(16)44-5)36-14-37-26(17)38-19-9-8-18(32)23(31)24(19)33/h8-9,11-12,14-15,20,25,34-35H,6-7,10,13H2,1-5H3,(H,39,41)(H,36,37,38)(H,40,42,43)/t15-,20-,25+/m0/s1
InChIKeyLBEVMXPOQCDHGA-PCKXHRCSSA-N
XLogP3.37
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.11
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66609751) is (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-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)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LBEVMXPOQCDHGA-PCKXHRCSSA-N. The full InChI is InChI=1S/C30H36ClF2N7O4/c1-15(34-4)27(41)39-25(29(43)40-28(42)20-7-6-10-35-20)30(2,3)13-16-11-17-21(12-22(16)44-5)36-14-37-26(17)38-19-9-8-18(32)23(31)24(19)33/h8-9,11-12,14-15,20,25,34-35H,6-7,10,13H2,1-5H3,(H,39,41)(H,36,37,38)(H,40,42,43)/t15-,20-,25+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 632.11 g/mol, XLogP of 3.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).