N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

C25H22ClN9O2 — CID 59402029

IUPACN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1cn2cccnc2n1
InChIInChI=1S/C25H22ClN9O2/c26-19-7-8-22(35-16-29-32-33-35)18(14-19)9-11-27-23(36)20(13-17-5-2-1-3-6-17)30-24(37)21-15-34-12-4-10-28-25(34)31-21/h1-8,10,12,14-16,20H,9,11,13H2,(H,27,36)(H,30,37)/t20-/m0/s1
InChIKeyJCUYLWLTEGSCTB-FQEVSTJZSA-N
MW515.97 g/mol
LogP2.06
Rot. Bonds9

About N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 59402029) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID59402029
Molecular FormulaC25H22ClN9O2
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1cn2cccnc2n1
InChIInChI=1S/C25H22ClN9O2/c26-19-7-8-22(35-16-29-32-33-35)18(14-19)9-11-27-23(36)20(13-17-5-2-1-3-6-17)30-24(37)21-15-34-12-4-10-28-25(34)31-21/h1-8,10,12,14-16,20H,9,11,13H2,(H,27,36)(H,30,37)/t20-/m0/s1
InChIKeyJCUYLWLTEGSCTB-FQEVSTJZSA-N
XLogP2.06
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 59402204
2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide
CID 59401994
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
2-[5-chloro-2-(tetrazol-1-yl)phenoxy]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 157311138
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-[2-[4-(tetrazol-1-yl)benzoyl]hydrazinyl]propan-2-yl]benzamide
CID 55937325
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide
CID 158128543
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 162098208
6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
CID 59402124
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
CID 158702176

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 59402029) is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1cn2cccnc2n1.
What is the InChIKey of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is JCUYLWLTEGSCTB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN9O2/c26-19-7-8-22(35-16-29-32-33-35)18(14-19)9-11-27-23(36)20(13-17-5-2-1-3-6-17)30-24(37)21-15-34-12-4-10-28-25(34)31-21/h1-8,10,12,14-16,20H,9,11,13H2,(H,27,36)(H,30,37)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 515.97 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 59402029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).