4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C25H32F3N7O — CID 167243104

IUPAC4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2nc(-c3ccc(CN4CCNCC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1
InChIInChI=1S/C25H32F3N7O/c26-25(27,28)9-10-30-24-31-15-21-22(33-35(23(21)32-24)19-5-7-20(36)8-6-19)18-3-1-17(2-4-18)16-34-13-11-29-12-14-34/h1-4,15,19-20,29,36H,5-14,16H2,(H,30,31,32)
InChIKeyKELYAVSKJYGDST-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.74
Rot. Bonds7

About 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 167243104) has the molecular formula C25H32F3N7O and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID167243104
Molecular FormulaC25H32F3N7O
Molecular Weight503.57 g/mol
Exact Mass503.26
IUPAC Name4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2nc(-c3ccc(CN4CCNCC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1
InChIInChI=1S/C25H32F3N7O/c26-25(27,28)9-10-30-24-31-15-21-22(33-35(23(21)32-24)19-5-7-20(36)8-6-19)18-3-1-17(2-4-18)16-34-13-11-29-12-14-34/h1-4,15,19-20,29,36H,5-14,16H2,(H,30,31,32)
InChIKeyKELYAVSKJYGDST-UHFFFAOYSA-N
XLogP3.74
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 162614533
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
4-[6-[(4-methylphenyl)methylamino]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 167243521
4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 172833573
4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 163797509
1-cyclohexyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(2S)-7,7,7-trifluoroheptan-2-yl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 144943961
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
CID 71289187
4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
CID 166023780
tert-butyl 3-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]pyrrolidine-1-carboxylate
CID 152818866
4-[6-(butylamino)-3-(4-piperazin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;ethyl 2-[2-[2-[2-[2-[4-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]acetate
CID 167607070

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 167243104) is 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is OC1CCC(n2nc(-c3ccc(CN4CCNCC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1.
What is the InChIKey of 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is KELYAVSKJYGDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O/c26-25(27,28)9-10-30-24-31-15-21-22(33-35(23(21)32-24)19-5-7-20(36)8-6-19)18-3-1-17(2-4-18)16-34-13-11-29-12-14-34/h1-4,15,19-20,29,36H,5-14,16H2,(H,30,31,32).
What are the key properties of 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 503.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 167243104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).