3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C29H30N4O3S — CID 23627261

IUPAC3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C29H30N4O3S/c1-18-3-7-22(8-4-18)28(34)32(17-19-5-6-19)24-16-25(37-27(24)29(35)36)21-11-9-20(10-12-21)23-15-26-30-13-2-14-33(26)31-23/h2,9-16,18-19,22H,3-8,17H2,1H3,(H,35,36)
InChIKeyLPILHLQOCHDZBR-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.39
Rot. Bonds7

About 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 23627261) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID23627261
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C29H30N4O3S/c1-18-3-7-22(8-4-18)28(34)32(17-19-5-6-19)24-16-25(37-27(24)29(35)36)21-11-9-20(10-12-21)23-15-26-30-13-2-14-33(26)31-23/h2,9-16,18-19,22H,3-8,17H2,1H3,(H,35,36)
InChIKeyLPILHLQOCHDZBR-UHFFFAOYSA-N
XLogP6.39
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
5-[4-(7-Amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 59481662
3-{[(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylic acid
CID 2768093
N-ethyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 44390181
4-fluoro-N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzamide
CID 44452415
1-(Pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600808
6-(3-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600809
6-(4-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600810
6-(5-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600936
6-(1-Benzothiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600937
6-(5-Acetylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600938
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid
CID 162659758

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 23627261) is 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC2CC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is LPILHLQOCHDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-18-3-7-22(8-4-18)28(34)32(17-19-5-6-19)24-16-25(37-27(24)29(35)36)21-11-9-20(10-12-21)23-15-26-30-13-2-14-33(26)31-23/h2,9-16,18-19,22H,3-8,17H2,1H3,(H,35,36).
What are the key properties of 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 514.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-(4-methylcyclohexanecarbonyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23627261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).