(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride

C32H44Cl2FN7O4 — CID 66614856

IUPAC(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(N)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl
InChIInChI=1S/C32H43ClFN7O4.ClH/c1-18(36-5)28(35)26(32(2,3)4)31(43)41-12-8-11-24(41)30(42)40-23-15-19-22(16-25(23)45-14-13-44-6)37-17-38-29(19)39-21-10-7-9-20(33)27(21)34;/h7,9-10,15-18,24,26,28,36H,8,11-14,35H2,1-6H3,(H,40,42)(H,37,38,39);1H/t18-,24-,26-,28?;/m0./s1
InChIKeyPXBLKWMEKGDGJL-PZEPQSGZSA-N
MW680.65 g/mol
LogP5.14
Rot. Bonds12

About (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66614856) has the molecular formula C32H44Cl2FN7O4 and a molecular weight of 680.65 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID66614856
Molecular FormulaC32H44Cl2FN7O4
Molecular Weight680.65 g/mol
Exact Mass679.28
IUPAC Name(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(N)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl
InChIInChI=1S/C32H43ClFN7O4.ClH/c1-18(36-5)28(35)26(32(2,3)4)31(43)41-12-8-11-24(41)30(42)40-23-15-19-22(16-25(23)45-14-13-44-6)37-17-38-29(19)39-21-10-7-9-20(33)27(21)34;/h7,9-10,15-18,24,26,28,36H,8,11-14,35H2,1-6H3,(H,40,42)(H,37,38,39);1H/t18-,24-,26-,28?;/m0./s1
InChIKeyPXBLKWMEKGDGJL-PZEPQSGZSA-N
XLogP5.14
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66614728
(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66612421
N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 140610721
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
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
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 69194881
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
(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
CID 158365927
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
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 66614856) is (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(N)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC)C(C)(C)C.Cl.
What is the InChIKey of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PXBLKWMEKGDGJL-PZEPQSGZSA-N. The full InChI is InChI=1S/C32H43ClFN7O4.ClH/c1-18(36-5)28(35)26(32(2,3)4)31(43)41-12-8-11-24(41)30(42)40-23-15-19-22(16-25(23)45-14-13-44-6)37-17-38-29(19)39-21-10-7-9-20(33)27(21)34;/h7,9-10,15-18,24,26,28,36H,8,11-14,35H2,1-6H3,(H,40,42)(H,37,38,39);1H/t18-,24-,26-,28?;/m0./s1.
What are the key properties of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 680.65 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66614856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).