(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

C26H41N9O2 — CID 11720426

IUPAC(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
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NC(CC)CC)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H41N9O2/c1-4-15-12-29-35(13-15)20-11-19(22(36)23(20)37)34-14-28-21-24(30-17(5-2)6-3)32-26(33-25(21)34)31-18-9-7-16(27)8-10-18/h12-14,16-20,22-23,36-37H,4-11,27H2,1-3H3,(H2,30,31,32,33)/t16?,18?,19-,20+,22+,23-/m1/s1
InChIKeyZHSQYBISLPXCSJ-JMWHKEHISA-N
MW511.68 g/mol
LogP2.78
Rot. Bonds9

About (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

(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 (PubChem CID 11720426) has the molecular formula C26H41N9O2 and a molecular weight of 511.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11720426
Molecular FormulaC26H41N9O2
Molecular Weight511.68 g/mol
Exact Mass511.34
IUPAC Name(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
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NC(CC)CC)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H41N9O2/c1-4-15-12-29-35(13-15)20-11-19(22(36)23(20)37)34-14-28-21-24(30-17(5-2)6-3)32-26(33-25(21)34)31-18-9-7-16(27)8-10-18/h12-14,16-20,22-23,36-37H,4-11,27H2,1-3H3,(H2,30,31,32,33)/t16?,18?,19-,20+,22+,23-/m1/s1
InChIKeyZHSQYBISLPXCSJ-JMWHKEHISA-N
XLogP2.78
TPSA151.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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)-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
(2R,3R,4S,5S)-2-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
CID 70020233
N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771617
[(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
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
1-[(3S)-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-(pyridin-4-ylmethyl)urea
CID 11629109
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
ethyl 2-[[2-[(4-aminocyclohexyl)amino]-9-(oxolan-3-yl)purin-6-yl]amino]benzoate
CID 139938161
(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11546563
6-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2,7-dimethyloctan-2-ol
CID 142647456
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NC(CC)CC)nc(NC5CCC(N)CC5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is ZHSQYBISLPXCSJ-JMWHKEHISA-N. The full InChI is InChI=1S/C26H41N9O2/c1-4-15-12-29-35(13-15)20-11-19(22(36)23(20)37)34-14-28-21-24(30-17(5-2)6-3)32-26(33-25(21)34)31-18-9-7-16(27)8-10-18/h12-14,16-20,22-23,36-37H,4-11,27H2,1-3H3,(H2,30,31,32,33)/t16?,18?,19-,20+,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.68 g/mol, XLogP of 2.78, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11720426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).