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

C27H27N5O4 — CID 70214090

IUPAC4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C27H27N5O4/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35)
InChIKeyVSQYBPRKJXZXCL-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.61
Rot. Bonds6

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

4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70214090) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70214090
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C27H27N5O4/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35)
InChIKeyVSQYBPRKJXZXCL-UHFFFAOYSA-N
XLogP4.61
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70214090) is 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1.
What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VSQYBPRKJXZXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35).
What are the key properties of 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).