5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid

C30H33N5O4S — CID 24944838

IUPAC5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5nccc(N)n5n4)cc3)sc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C30H33N5O4S/c1-18-2-4-21(5-3-18)29(36)34(22-11-14-39-15-12-22)24-17-25(40-28(24)30(37)38)20-8-6-19(7-9-20)23-16-27-32-13-10-26(31)35(27)33-23/h6-10,13,16-18,21-22H,2-5,11-12,14-15,31H2,1H3,(H,37,38)
InChIKeyLQINCZUQBZDNHR-UHFFFAOYSA-N
MW559.69 g/mol
LogP5.74
Rot. Bonds6

About 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid

5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid (PubChem CID 24944838) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
PubChem CID24944838
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5nccc(N)n5n4)cc3)sc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C30H33N5O4S/c1-18-2-4-21(5-3-18)29(36)34(22-11-14-39-15-12-22)24-17-25(40-28(24)30(37)38)20-8-6-19(7-9-20)23-16-27-32-13-10-26(31)35(27)33-23/h6-10,13,16-18,21-22H,2-5,11-12,14-15,31H2,1H3,(H,37,38)
InChIKeyLQINCZUQBZDNHR-UHFFFAOYSA-N
XLogP5.74
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid (CID 24944838) is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4cc5nccc(N)n5n4)cc3)sc2C(=O)O)C2CCOCC2)CC1.
What is the InChIKey of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
The InChIKey is LQINCZUQBZDNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-18-2-4-21(5-3-18)29(36)34(22-11-14-39-15-12-22)24-17-25(40-28(24)30(37)38)20-8-6-19(7-9-20)23-16-27-32-13-10-26(31)35(27)33-23/h6-10,13,16-18,21-22H,2-5,11-12,14-15,31H2,1H3,(H,37,38).
What are the key properties of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid?
5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid has a molecular weight of 559.69 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24944838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).