2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C28H29N5O4 — CID 91555990

IUPAC2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C28H29N5O4/c1-16(34)25-26(19-5-3-17(4-6-19)13-24(35)36)32-28-22(15-31-33(28)27(25)29)20-9-12-23(30-14-20)18-7-10-21(37-2)11-8-18/h7-12,14-15,17,19H,3-6,13,29H2,1-2H3,(H,35,36)
InChIKeyQJIWHVRVRFBXSD-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.00
Rot. Bonds7

About 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 91555990) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID91555990
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C28H29N5O4/c1-16(34)25-26(19-5-3-17(4-6-19)13-24(35)36)32-28-22(15-31-33(28)27(25)29)20-9-12-23(30-14-20)18-7-10-21(37-2)11-8-18/h7-12,14-15,17,19H,3-6,13,29H2,1-2H3,(H,35,36)
InChIKeyQJIWHVRVRFBXSD-UHFFFAOYSA-N
XLogP5.00
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
methyl 3-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
CID 15958074
methyl 4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
CID 15958075
4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
CID 15958080
7-(4-Methoxyphenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774630
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
1-[2-(4-Methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 754768
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686
5-[1-(Tert-butoxycarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 3240935
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4892660
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 91555990) is 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1.
What is the InChIKey of 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is QJIWHVRVRFBXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-16(34)25-26(19-5-3-17(4-6-19)13-24(35)36)32-28-22(15-31-33(28)27(25)29)20-9-12-23(30-14-20)18-7-10-21(37-2)11-8-18/h7-12,14-15,17,19H,3-6,13,29H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 499.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 91555990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).