(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C21H22ClN5O2 — CID 88959674

IUPAC(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3C3CC3)nc(Cl)nc21
InChIInChI=1S/C21H22ClN5O2/c22-21-25-19(23-8-11-3-1-2-4-12(11)10-5-6-10)15-20(26-21)27(9-24-15)16-13-7-14(13)17(28)18(16)29/h1-4,9-10,13-14,16-18,28-29H,5-8H2,(H,23,25,26)/t13-,14+,16+,17+,18-/m0/s1
InChIKeyXOAFEIAWIZBYKX-YKJOPOJSSA-N
MW411.89 g/mol
LogP2.88
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 88959674) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID88959674
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3C3CC3)nc(Cl)nc21
InChIInChI=1S/C21H22ClN5O2/c22-21-25-19(23-8-11-3-1-2-4-12(11)10-5-6-10)15-20(26-21)27(9-24-15)16-13-7-14(13)17(28)18(16)29/h1-4,9-10,13-14,16-18,28-29H,5-8H2,(H,23,25,26)/t13-,14+,16+,17+,18-/m0/s1
InChIKeyXOAFEIAWIZBYKX-YKJOPOJSSA-N
XLogP2.88
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(1R,2R,3S,4R,5S)-4-[6-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-chloropurin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70691614
(2R,3S)-2-[2-chloro-6-[(2-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356332
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-iodophenyl)methylamino]purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 10301919
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
(2R,3S)-2-[2-chloro-6-[(2-methoxyphenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 59356312
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
N-[[[2-chloro-9-[(1S,2R,4S)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-(dicyclopropylmethyl)amino]methyl]benzamide
CID 166570772
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
(2S,3S,4R,5R)-5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxythiolane-2-carboxamide
CID 11663152
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 88959674) is (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3C3CC3)nc(Cl)nc21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is XOAFEIAWIZBYKX-YKJOPOJSSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-21-25-19(23-8-11-3-1-2-4-12(11)10-5-6-10)15-20(26-21)27(9-24-15)16-13-7-14(13)17(28)18(16)29/h1-4,9-10,13-14,16-18,28-29H,5-8H2,(H,23,25,26)/t13-,14+,16+,17+,18-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 411.89 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 88959674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).