(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)

C38H43F6N9O6 — CID 159524880

IUPAC(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)
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N9O2.2C2HF3O2/c1-21-17-38-43(19-21)28-16-27(30(44)31(28)45)42-20-37-29-32(40-34(41-33(29)42)39-25-14-12-24(35)13-15-25)36-18-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2*3-2(4,5)1(6)7/h2-11,17,19-20,24-28,30-31,44-45H,12-16,18,35H2,1H3,(H2,36,39,40,41);2*(H,6,7)/t24?,25?,27-,28+,30+,31-;;/m1../s1
InChIKeyGOAKSKVCWLJISF-ZTUAXFOWSA-N
MW835.81 g/mol
LogP5.43
Rot. Bonds9

About (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)

(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) (PubChem CID 159524880) has the molecular formula C38H43F6N9O6 and a molecular weight of 835.81 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID159524880
Molecular FormulaC38H43F6N9O6
Molecular Weight835.81 g/mol
Exact Mass835.32
IUPAC Name(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)
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N9O2.2C2HF3O2/c1-21-17-38-43(19-21)28-16-27(30(44)31(28)45)42-20-37-29-32(40-34(41-33(29)42)39-25-14-12-24(35)13-15-25)36-18-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2*3-2(4,5)1(6)7/h2-11,17,19-20,24-28,30-31,44-45H,12-16,18,35H2,1H3,(H2,36,39,40,41);2*(H,6,7)/t24?,25?,27-,28+,30+,31-;;/m1../s1
InChIKeyGOAKSKVCWLJISF-ZTUAXFOWSA-N
XLogP5.43
TPSA226.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500835.81
LogP ≤ 55.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (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) with MolForge

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Related Compounds

[(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-[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
(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
(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)-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
[(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
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11720426
[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
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
(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70139518
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70098969
(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11546563

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is Cc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is GOAKSKVCWLJISF-ZTUAXFOWSA-N. The full InChI is InChI=1S/C34H41N9O2.2C2HF3O2/c1-21-17-38-43(19-21)28-16-27(30(44)31(28)45)42-20-37-29-32(40-34(41-33(29)42)39-25-14-12-24(35)13-15-25)36-18-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;2*3-2(4,5)1(6)7/h2-11,17,19-20,24-28,30-31,44-45H,12-16,18,35H2,1H3,(H2,36,39,40,41);2*(H,6,7)/t24?,25?,27-,28+,30+,31-;;/m1../s1.
What are the key properties of (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)?
(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) has a molecular weight of 835.81 g/mol, XLogP of 5.43, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 159524880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).