(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

C22H29ClN4O3 — CID 162661262

IUPAC(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESOC[C@@]12C[C@@H]1[C@@H](n1ccc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H29ClN4O3/c23-21-25-19(24-15(11-3-1-4-11)12-5-2-6-12)13-7-8-27(20(13)26-21)16-14-9-22(14,10-28)18(30)17(16)29/h7-8,11-12,14-18,28-30H,1-6,9-10H2,(H,24,25,26)/t14-,16-,17+,18+,22+/m1/s1
InChIKeyGJSFOVRXVQVFSK-QTXLZRIBSA-N
MW432.95 g/mol
LogP2.74
Rot. Bonds6

About (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 162661262) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID162661262
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESOC[C@@]12C[C@@H]1[C@@H](n1ccc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C22H29ClN4O3/c23-21-25-19(24-15(11-3-1-4-11)12-5-2-6-12)13-7-8-27(20(13)26-21)16-14-9-22(14,10-28)18(30)17(16)29/h7-8,11-12,14-18,28-30H,1-6,9-10H2,(H,24,25,26)/t14-,16-,17+,18+,22+/m1/s1
InChIKeyGJSFOVRXVQVFSK-QTXLZRIBSA-N
XLogP2.74
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

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CID 155512086
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(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
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopentylmethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70676458
(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
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CID 155557387
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CID 166570779
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473022
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 163454774
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 162661262) is (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is OC[C@@]12C[C@@H]1[C@@H](n1ccc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is GJSFOVRXVQVFSK-QTXLZRIBSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-21-25-19(24-15(11-3-1-4-11)12-5-2-6-12)13-7-8-27(20(13)26-21)16-14-9-22(14,10-28)18(30)17(16)29/h7-8,11-12,14-18,28-30H,1-6,9-10H2,(H,24,25,26)/t14-,16-,17+,18+,22+/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[2-chloro-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 432.95 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 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-4-[di(cyclobutyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 162661262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).