(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

C34H45ClN6O4 — CID 157170796

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc4c(c3)CCC4)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C34H44N6O4.ClH/c1-20(35-5)32(42)39-30(34(2,3)4)33(43)40-14-8-11-27(40)28(41)17-23-16-25-26(18-29(23)44-6)36-19-37-31(25)38-24-13-12-21-9-7-10-22(21)15-24;/h12-13,15-16,18-20,27,30,35H,7-11,14,17H2,1-6H3,(H,39,42)(H,36,37,38);1H/t20-,27-,30+;/m0./s1
InChIKeyDPKBHRRWMBJRJI-CWZUKZFISA-N
MW637.23 g/mol
LogP4.53
Rot. Bonds10

About (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

(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 (PubChem CID 157170796) has the molecular formula C34H45ClN6O4 and a molecular weight of 637.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157170796
Molecular FormulaC34H45ClN6O4
Molecular Weight637.23 g/mol
Exact Mass636.32
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc4c(c3)CCC4)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C34H44N6O4.ClH/c1-20(35-5)32(42)39-30(34(2,3)4)33(43)40-14-8-11-27(40)28(41)17-23-16-25-26(18-29(23)44-6)36-19-37-31(25)38-24-13-12-21-9-7-10-22(21)15-24;/h12-13,15-16,18-20,27,30,35H,7-11,14,17H2,1-6H3,(H,39,42)(H,36,37,38);1H/t20-,27-,30+;/m0./s1
InChIKeyDPKBHRRWMBJRJI-CWZUKZFISA-N
XLogP4.53
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.23
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 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-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-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-[(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
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)-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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[7-methoxy-4-(naphthalen-2-ylamino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609074
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-[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
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609695
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cc2c(Nc3ccc4c(c3)CCC4)ncnc2cc1OC)C(C)(C)C.Cl.
What is the InChIKey of (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?
The InChIKey is DPKBHRRWMBJRJI-CWZUKZFISA-N. The full InChI is InChI=1S/C34H44N6O4.ClH/c1-20(35-5)32(42)39-30(34(2,3)4)33(43)40-14-8-11-27(40)28(41)17-23-16-25-26(18-29(23)44-6)36-19-37-31(25)38-24-13-12-21-9-7-10-22(21)15-24;/h12-13,15-16,18-20,27,30,35H,7-11,14,17H2,1-6H3,(H,39,42)(H,36,37,38);1H/t20-,27-,30+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 637.23 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).