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

C19H20BrN5O2 — CID 58173502

IUPAC4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1cncc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)c1
InChIInChI=1S/C19H20BrN5O2/c1-10-6-13(8-22-7-10)14-9-23-25-17(21)15(20)16(24-18(14)25)11-2-4-12(5-3-11)19(26)27/h6-9,11-12H,2-5,21H2,1H3,(H,26,27)
InChIKeySCXBFECUIKLWGP-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.80
Rot. Bonds3

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

4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 58173502) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID58173502
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1cncc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)c1
InChIInChI=1S/C19H20BrN5O2/c1-10-6-13(8-22-7-10)14-9-23-25-17(21)15(20)16(24-18(14)25)11-2-4-12(5-3-11)19(26)27/h6-9,11-12H,2-5,21H2,1H3,(H,26,27)
InChIKeySCXBFECUIKLWGP-UHFFFAOYSA-N
XLogP3.80
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 58173502) is 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Cc1cncc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)c1.
What is the InChIKey of 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SCXBFECUIKLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-10-6-13(8-22-7-10)14-9-23-25-17(21)15(20)16(24-18(14)25)11-2-4-12(5-3-11)19(26)27/h6-9,11-12H,2-5,21H2,1H3,(H,26,27).
What are the key properties of 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 430.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58173502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).