(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one

C29H31N5O3 — CID 157220581

IUPAC(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one
SMILESCC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H31N5O3/c1-17(35)25(37)14-19-8-10-21(11-9-19)27-26(18(2)36)28(30)34-29(33-27)23(16-32-34)22-12-13-24(31-15-22)20-6-4-3-5-7-20/h3-7,12-13,15-17,19,21,35H,8-11,14,30H2,1-2H3/t17-,19?,21?/m1/s1
InChIKeyZGDWNANZCFKNGV-FQVISZRSSA-N
MW497.60 g/mol
LogP4.86
Rot. Bonds7

About (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one

(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one (PubChem CID 157220581) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one.

Molecular Properties

Compound Name(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one
PubChem CID157220581
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one
SMILESCC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H31N5O3/c1-17(35)25(37)14-19-8-10-21(11-9-19)27-26(18(2)36)28(30)34-29(33-27)23(16-32-34)22-12-13-24(31-15-22)20-6-4-3-5-7-20/h3-7,12-13,15-17,19,21,35H,8-11,14,30H2,1-2H3/t17-,19?,21?/m1/s1
InChIKeyZGDWNANZCFKNGV-FQVISZRSSA-N
XLogP4.86
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49871988
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500276
2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67501291
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(4-Acetylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600676
4-[4-[3-Ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137651186
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168280252
3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58008847
N-[3-(4-hydroxycyclohexyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554925
US10618903, Example 101
CID 124157795

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?
The IUPAC name of (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one (CID 157220581) is (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one.
What is the SMILES notation for (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?
The canonical SMILES for (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one is CC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?
The InChIKey is ZGDWNANZCFKNGV-FQVISZRSSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17(35)25(37)14-19-8-10-21(11-9-19)27-26(18(2)36)28(30)34-29(33-27)23(16-32-34)22-12-13-24(31-15-22)20-6-4-3-5-7-20/h3-7,12-13,15-17,19,21,35H,8-11,14,30H2,1-2H3/t17-,19?,21?/m1/s1.
What are the key properties of (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?
(3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one has a molecular weight of 497.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 157220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).