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

C26H32ClN7O — CID 155557568

IUPAC4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride
SMILESCc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(NC5CCC(O)CC5)n4n3)nc2c1.Cl
InChIInChI=1S/C26H31N7O.ClH/c1-16-5-10-20-21(13-16)29-26(17(2)27-20)22-14-24-30-23(32-11-3-4-12-32)15-25(33(24)31-22)28-18-6-8-19(34)9-7-18;/h5,10,13-15,18-19,28,34H,3-4,6-9,11-12H2,1-2H3;1H
InChIKeyUPDRWIWFYRQBPB-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.69
Rot. Bonds4

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

4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride (PubChem CID 155557568) has the molecular formula C26H32ClN7O and a molecular weight of 494.04 g/mol. Its IUPAC name is 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride
PubChem CID155557568
Molecular FormulaC26H32ClN7O
Molecular Weight494.04 g/mol
Exact Mass493.24
IUPAC Name4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride
SMILESCc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(NC5CCC(O)CC5)n4n3)nc2c1.Cl
InChIInChI=1S/C26H31N7O.ClH/c1-16-5-10-20-21(13-16)29-26(17(2)27-20)22-14-24-30-23(32-11-3-4-12-32)15-25(33(24)31-22)28-18-6-8-19(34)9-7-18;/h5,10,13-15,18-19,28,34H,3-4,6-9,11-12H2,1-2H3;1H
InChIKeyUPDRWIWFYRQBPB-UHFFFAOYSA-N
XLogP4.69
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride (CID 155557568) is 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride is Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(NC5CCC(O)CC5)n4n3)nc2c1.Cl.
What is the InChIKey of 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride?
The InChIKey is UPDRWIWFYRQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O.ClH/c1-16-5-10-20-21(13-16)29-26(17(2)27-20)22-14-24-30-23(32-11-3-4-12-32)15-25(33(24)31-22)28-18-6-8-19(34)9-7-18;/h5,10,13-15,18-19,28,34H,3-4,6-9,11-12H2,1-2H3;1H.
What are the key properties of 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride?
4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride has a molecular weight of 494.04 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,7-dimethylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 155557568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).