4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride

C26H31ClFN7O — CID 155531282

IUPAC4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride
SMILESCc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C)(O)CC3)n2n1.Cl
InChIInChI=1S/C26H30FN7O.ClH/c1-16-25(30-20-13-17(27)5-6-19(20)28-16)21-14-23-31-22(33-11-3-4-12-33)15-24(34(23)32-21)29-18-7-9-26(2,35)10-8-18;/h5-6,13-15,18,29,35H,3-4,7-12H2,1-2H3;1H
InChIKeyHWGJPFLNPHUEAC-UHFFFAOYSA-N
MW512.03 g/mol
LogP4.91
Rot. Bonds4

About 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride

4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride (PubChem CID 155531282) has the molecular formula C26H31ClFN7O and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride
PubChem CID155531282
Molecular FormulaC26H31ClFN7O
Molecular Weight512.03 g/mol
Exact Mass511.23
IUPAC Name4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride
SMILESCc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C)(O)CC3)n2n1.Cl
InChIInChI=1S/C26H30FN7O.ClH/c1-16-25(30-20-13-17(27)5-6-19(20)28-16)21-14-23-31-22(33-11-3-4-12-33)15-24(34(23)32-21)29-18-7-9-26(2,35)10-8-18;/h5-6,13-15,18,29,35H,3-4,7-12H2,1-2H3;1H
InChIKeyHWGJPFLNPHUEAC-UHFFFAOYSA-N
XLogP4.91
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride (CID 155531282) is 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride is Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCC(C)(O)CC3)n2n1.Cl.
What is the InChIKey of 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride?
The InChIKey is HWGJPFLNPHUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O.ClH/c1-16-25(30-20-13-17(27)5-6-19(20)28-16)21-14-23-31-22(33-11-3-4-12-33)15-24(34(23)32-21)29-18-7-9-26(2,35)10-8-18;/h5-6,13-15,18,29,35H,3-4,7-12H2,1-2H3;1H.
What are the key properties of 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride?
4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride has a molecular weight of 512.03 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(7-fluoro-3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-methylcyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 155531282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).