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

C30H37F2N7O4 — CID 140610803

IUPACN-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1nc(Nc2c(F)cccc2F)c2ccc(OC)cc2n1)C(C)(C)C
InChIInChI=1S/C30H37F2N7O4/c1-16(33-5)26(40)36-24(30(2,3)4)28(42)39-14-8-11-22(39)27(41)38-29-34-21-15-17(43-6)12-13-18(21)25(37-29)35-23-19(31)9-7-10-20(23)32/h7,9-10,12-13,15-16,22,24,33H,8,11,14H2,1-6H3,(H,36,40)(H2,34,35,37,38,41)/t16-,22?,24+/m0/s1
InChIKeyMARIXBPRNGRZIO-UJBJVMSPSA-N
MW597.67 g/mol
LogP3.73
Rot. Bonds9

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

N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 140610803) has the molecular formula C30H37F2N7O4 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID140610803
Molecular FormulaC30H37F2N7O4
Molecular Weight597.67 g/mol
Exact Mass597.29
IUPAC NameN-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1nc(Nc2c(F)cccc2F)c2ccc(OC)cc2n1)C(C)(C)C
InChIInChI=1S/C30H37F2N7O4/c1-16(33-5)26(40)36-24(30(2,3)4)28(42)39-14-8-11-22(39)27(41)38-29-34-21-15-17(43-6)12-13-18(21)25(37-29)35-23-19(31)9-7-10-20(23)32/h7,9-10,12-13,15-16,22,24,33H,8,11,14H2,1-6H3,(H,36,40)(H2,34,35,37,38,41)/t16-,22?,24+/m0/s1
InChIKeyMARIXBPRNGRZIO-UJBJVMSPSA-N
XLogP3.73
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
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
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-(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-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608964
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 140610803) is N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-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)Nc1nc(Nc2c(F)cccc2F)c2ccc(OC)cc2n1)C(C)(C)C.
What is the InChIKey of N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MARIXBPRNGRZIO-UJBJVMSPSA-N. The full InChI is InChI=1S/C30H37F2N7O4/c1-16(33-5)26(40)36-24(30(2,3)4)28(42)39-14-8-11-22(39)27(41)38-29-34-21-15-17(43-6)12-13-18(21)25(37-29)35-23-19(31)9-7-10-20(23)32/h7,9-10,12-13,15-16,22,24,33H,8,11,14H2,1-6H3,(H,36,40)(H2,34,35,37,38,41)/t16-,22?,24+/m0/s1.
What are the key properties of N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-difluoroanilino)-7-methoxyquinazolin-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140610803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).