N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C31H40ClF2N7O4 — CID 140610761

IUPACN-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(NCc3ccc(F)cc3F)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C31H39F2N7O4.ClH/c1-17(34-5)28(41)39-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)38-23-13-20-22(14-25(23)44-6)36-16-37-27(20)35-15-18-9-10-19(32)12-21(18)33;/h9-10,12-14,16-17,24,26,34H,7-8,11,15H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37);1H/t17-,24?,26+;/m0./s1
InChIKeyTWSOMYJIUJFIID-KZQQFLTLSA-N
MW648.16 g/mol
LogP4.02
Rot. Bonds10

About N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140610761) has the molecular formula C31H40ClF2N7O4 and a molecular weight of 648.16 g/mol. Its IUPAC name is N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID140610761
Molecular FormulaC31H40ClF2N7O4
Molecular Weight648.16 g/mol
Exact Mass647.28
IUPAC NameN-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(NCc3ccc(F)cc3F)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C31H39F2N7O4.ClH/c1-17(34-5)28(41)39-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)38-23-13-20-22(14-25(23)44-6)36-16-37-27(20)35-15-18-9-10-19(32)12-21(18)33;/h9-10,12-14,16-17,24,26,34H,7-8,11,15H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37);1H/t17-,24?,26+;/m0./s1
InChIKeyTWSOMYJIUJFIID-KZQQFLTLSA-N
XLogP4.02
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.16
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609291
N-[4-(2,3-difluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610796
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610770
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(2,3,4-trifluoroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66608750
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 140610719
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(3-fluoro-4-piperidin-1-ylanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 56925203
(2S)-N-(4-amino-7-methoxyquinazolin-6-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 56924855
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608964
N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 140610781
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[7-methoxy-4-(naphthalen-2-ylamino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609074
N-[4-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 140610807
(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
CID 159639338

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 140610761) is N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(NCc3ccc(F)cc3F)ncnc2cc1OC)C(C)(C)C.Cl.
What is the InChIKey of N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is TWSOMYJIUJFIID-KZQQFLTLSA-N. The full InChI is InChI=1S/C31H39F2N7O4.ClH/c1-17(34-5)28(41)39-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)38-23-13-20-22(14-25(23)44-6)36-16-37-27(20)35-15-18-9-10-19(32)12-21(18)33;/h9-10,12-14,16-17,24,26,34H,7-8,11,15H2,1-6H3,(H,38,42)(H,39,41)(H,35,36,37);1H/t17-,24?,26+;/m0./s1.
What are the key properties of N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 648.16 g/mol, XLogP of 4.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-difluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140610761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).