(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol

C15H17ClN6O2 — CID 167461996

IUPAC(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2cn[nH]c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H17ClN6O2/c1-17-13-8-2-3-22(14(8)21-15(16)20-13)10-4-9(11(23)12(10)24)7-5-18-19-6-7/h2-3,5-6,9-12,23-24H,4H2,1H3,(H,18,19)(H,17,20,21)/t9-,10-,11-,12+/m1/s1
InChIKeyYKIJAGJIDGMIAN-KKOKHZNYSA-N
MW348.79 g/mol
LogP1.30
Rot. Bonds3

About (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol (PubChem CID 167461996) has the molecular formula C15H17ClN6O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol
PubChem CID167461996
Molecular FormulaC15H17ClN6O2
Molecular Weight348.79 g/mol
Exact Mass348.11
IUPAC Name(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol
SMILESCNc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2cn[nH]c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H17ClN6O2/c1-17-13-8-2-3-22(14(8)21-15(16)20-13)10-4-9(11(23)12(10)24)7-5-18-19-6-7/h2-3,5-6,9-12,23-24H,4H2,1H3,(H,18,19)(H,17,20,21)/t9-,10-,11-,12+/m1/s1
InChIKeyYKIJAGJIDGMIAN-KKOKHZNYSA-N
XLogP1.30
TPSA111.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one
CID 167461868
6-chloro-N-methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 178075729
7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
CID 167461331
(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 167461774
(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
CID 155169774
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylamino)quinolin-7-yl]ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 126638109
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935
[(2R,3S,4R,5R)-5-[4-(3-bicyclo[3.1.0]hexanylamino)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166784002
7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 167460590
(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155742715
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
CID 167460810
(1S,2R,3R,5R)-3-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 167461711

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol (CID 167461996) is (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol is CNc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2cn[nH]c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol?
The InChIKey is YKIJAGJIDGMIAN-KKOKHZNYSA-N. The full InChI is InChI=1S/C15H17ClN6O2/c1-17-13-8-2-3-22(14(8)21-15(16)20-13)10-4-9(11(23)12(10)24)7-5-18-19-6-7/h2-3,5-6,9-12,23-24H,4H2,1H3,(H,18,19)(H,17,20,21)/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol has a molecular weight of 348.79 g/mol, XLogP of 1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[2-chloro-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(1H-pyrazol-4-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 167461996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).