4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

C20H18BrN5O3 — CID 70214117

IUPAC4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cc4cnccc4o3)cnn12
InChIInChI=1S/C20H18BrN5O3/c21-16-17(10-1-3-11(4-2-10)20(27)28)25-19-13(9-24-26(19)18(16)22)15-7-12-8-23-6-5-14(12)29-15/h5-11H,1-4,22H2,(H,27,28)
InChIKeyMECUXYWIVCFQBK-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.24
Rot. Bonds3

About 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 70214117) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID70214117
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC Name4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cc4cnccc4o3)cnn12
InChIInChI=1S/C20H18BrN5O3/c21-16-17(10-1-3-11(4-2-10)20(27)28)25-19-13(9-24-26(19)18(16)22)15-7-12-8-23-6-5-14(12)29-15/h5-11H,1-4,22H2,(H,27,28)
InChIKeyMECUXYWIVCFQBK-UHFFFAOYSA-N
XLogP4.24
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 70214117) is 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cc4cnccc4o3)cnn12.
What is the InChIKey of 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MECUXYWIVCFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c21-16-17(10-1-3-11(4-2-10)20(27)28)25-19-13(9-24-26(19)18(16)22)15-7-12-8-23-6-5-14(12)29-15/h5-11H,1-4,22H2,(H,27,28).
What are the key properties of 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 456.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-bromo-3-furo[3,2-c]pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70214117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).