3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid

C26H28N4O3S2 — CID 23627262

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H28N4O3S2/c1-15(2)30(25(31)17-7-5-16(3)6-8-17)19-14-22(35-24(19)26(32)33)21-10-9-20(34-21)18-13-23-27-11-4-12-29(23)28-18/h4,9-17H,5-8H2,1-3H3,(H,32,33)
InChIKeyNXSASLMKHHIZEG-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.45
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (PubChem CID 23627262) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
PubChem CID23627262
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H28N4O3S2/c1-15(2)30(25(31)17-7-5-16(3)6-8-17)19-14-22(35-24(19)26(32)33)21-10-9-20(34-21)18-13-23-27-11-4-12-29(23)28-18/h4,9-17H,5-8H2,1-3H3,(H,32,33)
InChIKeyNXSASLMKHHIZEG-UHFFFAOYSA-N
XLogP6.45
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (CID 23627262) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
The InChIKey is NXSASLMKHHIZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-15(2)30(25(31)17-7-5-16(3)6-8-17)19-14-22(35-24(19)26(32)33)21-10-9-20(34-21)18-13-23-27-11-4-12-29(23)28-18/h4,9-17H,5-8H2,1-3H3,(H,32,33).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid has a molecular weight of 508.67 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23627262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).