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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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).