(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

C32H36F3N9O4 — CID 66735883

IUPAC(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N9O2.C2HF3O2/c1-19-15-35-39(17-19)24-14-23(26(40)27(24)41)38-18-34-25-28(36-30(32-13-12-31)37-29(25)38)33-16-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-2(4,5)1(6)7/h2-11,15,17-18,22-24,26-27,40-41H,12-14,16,31H2,1H3,(H2,32,33,36,37);(H,6,7)/t23-,24+,26+,27-;/m1./s1
InChIKeyRAKQTZKRQTUDBT-JNKVFAEFSA-N
MW667.69 g/mol
LogP3.49
Rot. Bonds10

About (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 66735883) has the molecular formula C32H36F3N9O4 and a molecular weight of 667.69 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID66735883
Molecular FormulaC32H36F3N9O4
Molecular Weight667.69 g/mol
Exact Mass667.28
IUPAC Name(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N9O2.C2HF3O2/c1-19-15-35-39(17-19)24-14-23(26(40)27(24)41)38-18-34-25-28(36-30(32-13-12-31)37-29(25)38)33-16-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-2(4,5)1(6)7/h2-11,15,17-18,22-24,26-27,40-41H,12-14,16,31H2,1H3,(H2,32,33,36,37);(H,6,7)/t23-,24+,26+,27-;/m1./s1
InChIKeyRAKQTZKRQTUDBT-JNKVFAEFSA-N
XLogP3.49
TPSA189.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;bis(2,2,2-trifluoroacetic acid)
CID 159524880
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735860
[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 69137175
(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11546563
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66736865
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol
CID 66737582
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-5-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735736
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
(1R,2S,3R)-3-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 66736022
9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
CID 66630567
[(1S,2S,5R)-5-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl] 2,2,2-trifluoroacetate
CID 66736024
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735737

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (CID 66735883) is (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is Cc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is RAKQTZKRQTUDBT-JNKVFAEFSA-N. The full InChI is InChI=1S/C30H35N9O2.C2HF3O2/c1-19-15-35-39(17-19)24-14-23(26(40)27(24)41)38-18-34-25-28(36-30(32-13-12-31)37-29(25)38)33-16-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-2(4,5)1(6)7/h2-11,15,17-18,22-24,26-27,40-41H,12-14,16,31H2,1H3,(H2,32,33,36,37);(H,6,7)/t23-,24+,26+,27-;/m1./s1.
What are the key properties of (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 667.69 g/mol, XLogP of 3.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66735883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).