[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol

C22H25F3N6O — CID 142185182

IUPAC[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
SMILESOCC1CCC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)ncnc32)C1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-2-5-17(6-3-15)30-8-7-16(10-30)29-20-19-21(27-12-26-20)31(13-28-19)18-4-1-14(9-18)11-32/h2-3,5-6,12-14,16,18,32H,1,4,7-11H2,(H,26,27,29)/t14?,16-,18?/m0/s1
InChIKeyZYGGUPAWDQMFAK-HQVVEAJESA-N
MW446.48 g/mol
LogP3.87
Rot. Bonds5

About [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol

[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol (PubChem CID 142185182) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
PubChem CID142185182
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
SMILESOCC1CCC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)ncnc32)C1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)15-2-5-17(6-3-15)30-8-7-16(10-30)29-20-19-21(27-12-26-20)31(13-28-19)18-4-1-14(9-18)11-32/h2-3,5-6,12-14,16,18,32H,1,4,7-11H2,(H,26,27,29)/t14?,16-,18?/m0/s1
InChIKeyZYGGUPAWDQMFAK-HQVVEAJESA-N
XLogP3.87
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 21074573
(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 154332523
3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 70341720
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
CID 59062051
4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
CID 167818272
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol?
The IUPAC name of [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol (CID 142185182) is [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol.
What is the SMILES notation for [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol?
The canonical SMILES for [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol is OCC1CCC(n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)ncnc32)C1.
What is the InChIKey of [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol?
The InChIKey is ZYGGUPAWDQMFAK-HQVVEAJESA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)15-2-5-17(6-3-15)30-8-7-16(10-30)29-20-19-21(27-12-26-20)31(13-28-19)18-4-1-14(9-18)11-32/h2-3,5-6,12-14,16,18,32H,1,4,7-11H2,(H,26,27,29)/t14?,16-,18?/m0/s1.
What are the key properties of [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol?
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol has a molecular weight of 446.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol is sourced from PubChem (CID 142185182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).