2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol

C23H24BrFN6O2 — CID 90883512

IUPAC2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol
SMILESNc1c(Br)c(C2CCC(C(F)C(O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C23H24BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19,23,32-33H,6-9,26H2
InChIKeyDCUSOOAIEJLXDN-UHFFFAOYSA-N
MW515.39 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol

2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol (PubChem CID 90883512) has the molecular formula C23H24BrFN6O2 and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol
PubChem CID90883512
Molecular FormulaC23H24BrFN6O2
Molecular Weight515.39 g/mol
Exact Mass514.11
IUPAC Name2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol
SMILESNc1c(Br)c(C2CCC(C(F)C(O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C23H24BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19,23,32-33H,6-9,26H2
InChIKeyDCUSOOAIEJLXDN-UHFFFAOYSA-N
XLogP3.85
TPSA114.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol with MolForge

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Related Compounds

2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87422879
6-bromo-5-(4-methoxycyclohexyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121408231
6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 46946944
2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579227
(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87130735
(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid
CID 66733314
1-[7-amino-5-(4-methoxycyclohexyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;carbonic acid
CID 121408209
2-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579218
4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
CID 56849068
1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol
CID 91062306
4-[7-amino-6-bromo-3-(5-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 58173502
4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 70217637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol (CID 90883512) is 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol is Nc1c(Br)c(C2CCC(C(F)C(O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol?
The InChIKey is DCUSOOAIEJLXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19,23,32-33H,6-9,26H2.
What are the key properties of 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol?
2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol has a molecular weight of 515.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol is sourced from PubChem (CID 90883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).