(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

C32H40Cl2N6O6 — CID 158224514

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C32H39ClN6O6.ClH/c1-17(34-5)30(41)38-28(32(2,3)4)31(42)39-11-7-8-22(39)23(40)13-18-12-19-21(14-25(18)43-6)35-15-36-29(19)37-26-20(33)9-10-24-27(26)45-16-44-24;/h9-10,12,14-15,17,22,28,34H,7-8,11,13,16H2,1-6H3,(H,38,41)(H,35,36,37);1H/t17-,22-,28+;/m0./s1
InChIKeyOGSYCQYAFALKKJ-NSAXQMAPSA-N
MW675.61 g/mol
LogP4.43
Rot. Bonds10

About (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 158224514) has the molecular formula C32H40Cl2N6O6 and a molecular weight of 675.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID158224514
Molecular FormulaC32H40Cl2N6O6
Molecular Weight675.61 g/mol
Exact Mass674.24
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C32H39ClN6O6.ClH/c1-17(34-5)30(41)38-28(32(2,3)4)31(42)39-11-7-8-22(39)23(40)13-18-12-19-21(14-25(18)43-6)35-15-36-29(19)37-26-20(33)9-10-24-27(26)45-16-44-24;/h9-10,12,14-15,17,22,28,34H,7-8,11,13,16H2,1-6H3,(H,38,41)(H,35,36,37);1H/t17-,22-,28+;/m0./s1
InChIKeyOGSYCQYAFALKKJ-NSAXQMAPSA-N
XLogP4.43
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.61
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
CID 157445826
(2S)-N-[(2S)-1-[(2S)-2-[2-[4-(2,3-dichloroanilino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
CID 160554034
(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)-N-[(2S)-1-[(2S)-2-[2-[4-(2,3-dihydro-1H-inden-5-ylamino)-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride
CID 157170796
(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
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-(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-[7-methoxy-4-(2,3,4-trifluoroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66608750
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-(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-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610829
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride (CID 158224514) is (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OC)C(C)(C)C.Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is OGSYCQYAFALKKJ-NSAXQMAPSA-N. The full InChI is InChI=1S/C32H39ClN6O6.ClH/c1-17(34-5)30(41)38-28(32(2,3)4)31(42)39-11-7-8-22(39)23(40)13-18-12-19-21(14-25(18)43-6)35-15-36-29(19)37-26-20(33)9-10-24-27(26)45-16-44-24;/h9-10,12,14-15,17,22,28,34H,7-8,11,13,16H2,1-6H3,(H,38,41)(H,35,36,37);1H/t17-,22-,28+;/m0./s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 675.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[2-[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]-7-methoxyquinazolin-6-yl]acetyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 158224514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).