3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid

C27H29N5O3S — CID 23627260

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H29N5O3S/c1-16(2)32(26(33)18-7-5-17(3)6-8-18)22-14-23(36-25(22)27(34)35)19-9-10-20(29-15-19)21-13-24-28-11-4-12-31(24)30-21/h4,9-18H,5-8H2,1-3H3,(H,34,35)
InChIKeyFIAHLAHJJXVOBY-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.79
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid (PubChem CID 23627260) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid
PubChem CID23627260
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H29N5O3S/c1-16(2)32(26(33)18-7-5-17(3)6-8-18)22-14-23(36-25(22)27(34)35)19-9-10-20(29-15-19)21-13-24-28-11-4-12-31(24)30-21/h4,9-18H,5-8H2,1-3H3,(H,34,35)
InChIKeyFIAHLAHJJXVOBY-UHFFFAOYSA-N
XLogP5.79
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.79
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-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid (CID 23627260) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5ncccn5n4)nc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid?
The InChIKey is FIAHLAHJJXVOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-16(2)32(26(33)18-7-5-17(3)6-8-18)22-14-23(36-25(22)27(34)35)19-9-10-20(29-15-19)21-13-24-28-11-4-12-31(24)30-21/h4,9-18H,5-8H2,1-3H3,(H,34,35).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid has a molecular weight of 503.63 g/mol, XLogP of 5.79, 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-(6-pyrazolo[1,5-a]pyrimidin-2-yl-3-pyridinyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23627260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).