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

C26H26FN5O4 — CID 56848952

IUPAC4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C26H26FN5O4/c1-14(33)21-22(15-5-7-26(8-6-15,13-36-2)25(34)35)31-24-19(12-30-32(24)23(21)28)17-9-16-10-18(27)3-4-20(16)29-11-17/h3-4,9-12,15H,5-8,13,28H2,1-2H3,(H,34,35)
InChIKeyBKQLSHXYIWPBOE-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.24
Rot. Bonds6

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

4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 56848952) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID56848952
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C26H26FN5O4/c1-14(33)21-22(15-5-7-26(8-6-15,13-36-2)25(34)35)31-24-19(12-30-32(24)23(21)28)17-9-16-10-18(27)3-4-20(16)29-11-17/h3-4,9-12,15H,5-8,13,28H2,1-2H3,(H,34,35)
InChIKeyBKQLSHXYIWPBOE-UHFFFAOYSA-N
XLogP4.24
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.24
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-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid (CID 56848952) is 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BKQLSHXYIWPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-14(33)21-22(15-5-7-26(8-6-15,13-36-2)25(34)35)31-24-19(12-30-32(24)23(21)28)17-9-16-10-18(27)3-4-20(16)29-11-17/h3-4,9-12,15H,5-8,13,28H2,1-2H3,(H,34,35).
What are the key properties of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 4.24, 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-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(methoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).