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

C31H34N4O4S — CID 24945104

IUPAC3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H34N4O4S/c1-20-3-5-24(6-4-20)30(36)34(19-21-11-15-39-16-12-21)26-18-27(40-29(26)31(37)38)23-9-7-22(8-10-23)25-17-28-32-13-2-14-35(28)33-25/h2,7-10,13-14,17-18,20-21,24H,3-6,11-12,15-16,19H2,1H3,(H,37,38)
InChIKeyHGLKQWMDNQWHFN-UHFFFAOYSA-N
MW558.70 g/mol
LogP6.41
Rot. Bonds7

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

3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24945104) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24945104
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
InChIInChI=1S/C31H34N4O4S/c1-20-3-5-24(6-4-20)30(36)34(19-21-11-15-39-16-12-21)26-18-27(40-29(26)31(37)38)23-9-7-22(8-10-23)25-17-28-32-13-2-14-35(28)33-25/h2,7-10,13-14,17-18,20-21,24H,3-6,11-12,15-16,19H2,1H3,(H,37,38)
InChIKeyHGLKQWMDNQWHFN-UHFFFAOYSA-N
XLogP6.41
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24945104) is 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC2CCOCC2)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is HGLKQWMDNQWHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-20-3-5-24(6-4-20)30(36)34(19-21-11-15-39-16-12-21)26-18-27(40-29(26)31(37)38)23-9-7-22(8-10-23)25-17-28-32-13-2-14-35(28)33-25/h2,7-10,13-14,17-18,20-21,24H,3-6,11-12,15-16,19H2,1H3,(H,37,38).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 558.70 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24945104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).