(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol

C22H26N8O2 — CID 11546563

IUPAC(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(NCCc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C22H26N8O2/c1-13-10-26-30(11-13)16-9-15(18(31)19(16)32)29-12-25-17-20(23)27-22(28-21(17)29)24-8-7-14-5-3-2-4-6-14/h2-6,10-12,15-16,18-19,31-32H,7-9H2,1H3,(H3,23,24,27,28)/t15-,16+,18+,19-/m1/s1
InChIKeySKGQYUBRHRTEAB-KCITZHQASA-N
MW434.50 g/mol
LogP1.48
Rot. Bonds6

About (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol (PubChem CID 11546563) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
PubChem CID11546563
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
SMILESCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(NCCc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C22H26N8O2/c1-13-10-26-30(11-13)16-9-15(18(31)19(16)32)29-12-25-17-20(23)27-22(28-21(17)29)24-8-7-14-5-3-2-4-6-14/h2-6,10-12,15-16,18-19,31-32H,7-9H2,1H3,(H3,23,24,27,28)/t15-,16+,18+,19-/m1/s1
InChIKeySKGQYUBRHRTEAB-KCITZHQASA-N
XLogP1.48
TPSA139.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 14484522
N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87238458
(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
[(1S,2R,3S,5R)-5-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
(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
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one
CID 46230194
(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
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide
CID 11664940
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
CID 155061375

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol (CID 11546563) is (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol is Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(NCCc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
The InChIKey is SKGQYUBRHRTEAB-KCITZHQASA-N. The full InChI is InChI=1S/C22H26N8O2/c1-13-10-26-30(11-13)16-9-15(18(31)19(16)32)29-12-25-17-20(23)27-22(28-21(17)29)24-8-7-14-5-3-2-4-6-14/h2-6,10-12,15-16,18-19,31-32H,7-9H2,1H3,(H3,23,24,27,28)/t15-,16+,18+,19-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol has a molecular weight of 434.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 11546563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).