4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid

C32H36N6O5 — CID 56849257

IUPAC4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(OCCN3CCOCC3)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C32H36N6O5/c1-21(39)27-28(23-9-11-32(12-10-23,31(40)41)43-18-15-37-13-16-42-17-14-37)36-30-25(20-35-38(30)29(27)33)24-7-8-26(34-19-24)22-5-3-2-4-6-22/h2-8,19-20,23H,9-18,33H2,1H3,(H,40,41)
InChIKeyRIPMGFVHYPTUDD-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.07
Rot. Bonds9

About 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid (PubChem CID 56849257) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid
PubChem CID56849257
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(OCCN3CCOCC3)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C32H36N6O5/c1-21(39)27-28(23-9-11-32(12-10-23,31(40)41)43-18-15-37-13-16-42-17-14-37)36-30-25(20-35-38(30)29(27)33)24-7-8-26(34-19-24)22-5-3-2-4-6-22/h2-8,19-20,23H,9-18,33H2,1H3,(H,40,41)
InChIKeyRIPMGFVHYPTUDD-UHFFFAOYSA-N
XLogP4.07
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid (CID 56849257) is 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(OCCN3CCOCC3)(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is RIPMGFVHYPTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-21(39)27-28(23-9-11-32(12-10-23,31(40)41)43-18-15-37-13-16-42-17-14-37)36-30-25(20-35-38(30)29(27)33)24-7-8-26(34-19-24)22-5-3-2-4-6-22/h2-8,19-20,23H,9-18,33H2,1H3,(H,40,41).
What are the key properties of 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 584.68 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-morpholin-4-ylethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).