4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate

C44H44N10O4 — CID 160501806

IUPAC4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate
SMILESNC(=O)c1cccc2c(N[C@H](CCNC(=O)OCc3ccccc3)c3ccccc3)ncnc12.NCCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
InChIInChI=1S/C26H25N5O3.C18H19N5O/c27-24(32)20-12-7-13-21-23(20)29-17-30-25(21)31-22(19-10-5-2-6-11-19)14-15-28-26(33)34-16-18-8-3-1-4-9-18;19-10-9-15(12-5-2-1-3-6-12)23-18-14-8-4-7-13(17(20)24)16(14)21-11-22-18/h1-13,17,22H,14-16H2,(H2,27,32)(H,28,33)(H,29,30,31);1-8,11,15H,9-10,19H2,(H2,20,24)(H,21,22,23)/t22-;/m1./s1
InChIKeyQRWNIJRYSPRJQI-VZYDHVRKSA-N
MW776.90 g/mol
LogP6.43
Rot. Bonds15

About 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate

4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate (PubChem CID 160501806) has the molecular formula C44H44N10O4 and a molecular weight of 776.90 g/mol. Its IUPAC name is 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Name4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate
PubChem CID160501806
Molecular FormulaC44H44N10O4
Molecular Weight776.90 g/mol
Exact Mass776.35
IUPAC Name4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate
SMILESNC(=O)c1cccc2c(N[C@H](CCNC(=O)OCc3ccccc3)c3ccccc3)ncnc12.NCCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1
InChIInChI=1S/C26H25N5O3.C18H19N5O/c27-24(32)20-12-7-13-21-23(20)29-17-30-25(21)31-22(19-10-5-2-6-11-19)14-15-28-26(33)34-16-18-8-3-1-4-9-18;19-10-9-15(12-5-2-1-3-6-12)23-18-14-8-4-7-13(17(20)24)16(14)21-11-22-18/h1-13,17,22H,14-16H2,(H2,27,32)(H,28,33)(H,29,30,31);1-8,11,15H,9-10,19H2,(H2,20,24)(H,21,22,23)/t22-;/m1./s1
InChIKeyQRWNIJRYSPRJQI-VZYDHVRKSA-N
XLogP6.43
TPSA226.15 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[(2-imidazol-1-yl-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 66763023
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
CID 67606856
4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66764028
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate?
The IUPAC name of 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate (CID 160501806) is 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate.
What is the SMILES notation for 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate?
The canonical SMILES for 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate is NC(=O)c1cccc2c(N[C@H](CCNC(=O)OCc3ccccc3)c3ccccc3)ncnc12.NCCC(Nc1ncnc2c(C(N)=O)cccc12)c1ccccc1.
What is the InChIKey of 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate?
The InChIKey is QRWNIJRYSPRJQI-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H25N5O3.C18H19N5O/c27-24(32)20-12-7-13-21-23(20)29-17-30-25(21)31-22(19-10-5-2-6-11-19)14-15-28-26(33)34-16-18-8-3-1-4-9-18;19-10-9-15(12-5-2-1-3-6-12)23-18-14-8-4-7-13(17(20)24)16(14)21-11-22-18/h1-13,17,22H,14-16H2,(H2,27,32)(H,28,33)(H,29,30,31);1-8,11,15H,9-10,19H2,(H2,20,24)(H,21,22,23)/t22-;/m1./s1.
What are the key properties of 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate?
4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate has a molecular weight of 776.90 g/mol, XLogP of 6.43, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-1-phenylpropyl)amino]quinazoline-8-carboxamide;benzyl N-[(3R)-3-[(8-carbamoylquinazolin-4-yl)amino]-3-phenylpropyl]carbamate is sourced from PubChem (CID 160501806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).