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

C28H31N5O4S — CID 24944920

IUPAC5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H31N5O4S/c1-17-3-5-20(6-4-17)27(34)32(13-14-37-2)22-16-23(38-26(22)28(35)36)19-9-7-18(8-10-19)21-15-25-30-12-11-24(29)33(25)31-21/h7-12,15-17,20H,3-6,13-14,29H2,1-2H3,(H,35,36)
InChIKeyOGNFSOIVZVPQMR-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.21
Rot. Bonds8

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

5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 24944920) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID24944920
Molecular FormulaC28H31N5O4S
Molecular Weight533.65 g/mol
Exact Mass533.21
IUPAC Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCOCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H31N5O4S/c1-17-3-5-20(6-4-17)27(34)32(13-14-37-2)22-16-23(38-26(22)28(35)36)19-9-7-18(8-10-19)21-15-25-30-12-11-24(29)33(25)31-21/h7-12,15-17,20H,3-6,13-14,29H2,1-2H3,(H,35,36)
InChIKeyOGNFSOIVZVPQMR-UHFFFAOYSA-N
XLogP5.21
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.21
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-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 24944920) is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is COCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O.
What is the InChIKey of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is OGNFSOIVZVPQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-17-3-5-20(6-4-17)27(34)32(13-14-37-2)22-16-23(38-26(22)28(35)36)19-9-7-18(8-10-19)21-15-25-30-12-11-24(29)33(25)31-21/h7-12,15-17,20H,3-6,13-14,29H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 5.21, 8 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-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24944920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).