4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol

C20H23ClF3N5O — CID 155687869

IUPAC4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C2CCC(O)CC2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N5O/c21-19-27-17-10-29(14-1-3-15(30)4-2-14)9-16(17)18(28-19)26-8-11-5-12(20(22,23)24)7-13(25)6-11/h5-7,14-15,30H,1-4,8-10,25H2,(H,26,27,28)
InChIKeyQCXHIKRFDQSPIT-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.96
Rot. Bonds4

About 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol

4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol (PubChem CID 155687869) has the molecular formula C20H23ClF3N5O and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
PubChem CID155687869
Molecular FormulaC20H23ClF3N5O
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC Name4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
SMILESNc1cc(CNc2nc(Cl)nc3c2CN(C2CCC(O)CC2)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N5O/c21-19-27-17-10-29(14-1-3-15(30)4-2-14)9-16(17)18(28-19)26-8-11-5-12(20(22,23)24)7-13(25)6-11/h5-7,14-15,30H,1-4,8-10,25H2,(H,26,27,28)
InChIKeyQCXHIKRFDQSPIT-UHFFFAOYSA-N
XLogP3.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol with MolForge

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Related Compounds

2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 51
CID 51049525
4-[9-Ethyl-6-(3-trifluoromethyl-phenylamino)-9H-purin-2-ylamino]-cyclohexanol
CID 21988223
2-(2-hydroxyethylpiperidyl)-9-isopropylpurine core C6-substituent, 222
CID 51049589
[1-[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088110
4-[[2-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]amino]cyclohexan-1-ol
CID 71728807
4-[[9-Cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
4-[[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 117093315
4-[[9-Phenyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117093414
4-[[9-Propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117093607
4-[[6-[3,5-Bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol
CID 21039975
4-[[9-Ethyl-6-[4-(trifluoromethyl)anilino]purin-2-yl]amino]cyclohexan-1-ol
CID 21988331
4-[[9-Ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol
CID 58902518

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol (CID 155687869) is 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol is Nc1cc(CNc2nc(Cl)nc3c2CN(C2CCC(O)CC2)C3)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?
The InChIKey is QCXHIKRFDQSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O/c21-19-27-17-10-29(14-1-3-15(30)4-2-14)9-16(17)18(28-19)26-8-11-5-12(20(22,23)24)7-13(25)6-11/h5-7,14-15,30H,1-4,8-10,25H2,(H,26,27,28).
What are the key properties of 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?
4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol has a molecular weight of 441.89 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 155687869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).