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

C29H30N4O4S — CID 24944836

IUPAC3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)C2CCOC2)CC1
InChIInChI=1S/C29H30N4O4S/c1-18-3-5-21(6-4-18)28(34)33(22-11-14-37-17-22)24-16-25(38-27(24)29(35)36)20-9-7-19(8-10-20)23-15-26-30-12-2-13-32(26)31-23/h2,7-10,12-13,15-16,18,21-22H,3-6,11,14,17H2,1H3,(H,35,36)
InChIKeyPLTLBYQUSOUIAR-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.77
Rot. Bonds6

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

3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24944836) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24944836
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)C2CCOC2)CC1
InChIInChI=1S/C29H30N4O4S/c1-18-3-5-21(6-4-18)28(34)33(22-11-14-37-17-22)24-16-25(38-27(24)29(35)36)20-9-7-19(8-10-20)23-15-26-30-12-2-13-32(26)31-23/h2,7-10,12-13,15-16,18,21-22H,3-6,11,14,17H2,1H3,(H,35,36)
InChIKeyPLTLBYQUSOUIAR-UHFFFAOYSA-N
XLogP5.77
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24944836) is 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)C2CCOC2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is PLTLBYQUSOUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-18-3-5-21(6-4-18)28(34)33(22-11-14-37-17-22)24-16-25(38-27(24)29(35)36)20-9-7-19(8-10-20)23-15-26-30-12-2-13-32(26)31-23/h2,7-10,12-13,15-16,18,21-22H,3-6,11,14,17H2,1H3,(H,35,36).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 530.65 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24944836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).