N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide

C28H29N7O3 — CID 142725417

IUPACN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1
InChIInChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1
InChIKeyUUHSDBRGIRYMME-SFHVURJKSA-N
MW511.59 g/mol
LogP4.27
Rot. Bonds9

About N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide

N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide (PubChem CID 142725417) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
PubChem CID142725417
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC NameN-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1
InChIInChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1
InChIKeyUUHSDBRGIRYMME-SFHVURJKSA-N
XLogP4.27
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 142725406
2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 66868286
(2S)-1-[[6-[3-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
CID 118706423
2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane
CID 159768853
N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
CID 45482669
2-[3-(3-methoxy-5-methylphenyl)-4-[2-(4-methoxyphenoxy)pyrimidin-4-yl]pyrazol-1-yl]acetamide
CID 155810551
2-[4-[2-(4-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45482655
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
N'-(4-acetamidophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide
CID 44827461
N-[6-(2-hydroxypropylamino)-3-pyridinyl]-3-methoxybenzamide
CID 82022486

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide (CID 142725417) is N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(NC(C)=O)cc3)n2)c1.
What is the InChIKey of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
The InChIKey is UUHSDBRGIRYMME-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-11-21(13-23(12-17)38-4)27-24(16-35(34-27)10-9-29)25-14-26(30-15-18(2)36)33-28(32-25)20-5-7-22(8-6-20)31-19(3)37/h5-8,11-14,16,18,36H,10,15H2,1-4H3,(H,31,37)(H,30,32,33)/t18-/m0/s1.
What are the key properties of N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide?
N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide has a molecular weight of 511.59 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide is sourced from PubChem (CID 142725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).