5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one

C16H16ClN5O3 — CID 167461868

IUPAC5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one
SMILESNc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2ccc(=O)[nH]c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN5O3/c17-16-20-14(18)8-3-4-22(15(8)21-16)10-5-9(12(24)13(10)25)7-1-2-11(23)19-6-7/h1-4,6,9-10,12-13,24-25H,5H2,(H,19,23)(H2,18,20,21)/t9-,10-,12-,13+/m1/s1
InChIKeyCSCKGGMXOLZXPB-WFFHOREQSA-N
MW361.79 g/mol
LogP0.81
Rot. Bonds2

About 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one

5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one (PubChem CID 167461868) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one
PubChem CID167461868
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one
SMILESNc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2ccc(=O)[nH]c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN5O3/c17-16-20-14(18)8-3-4-22(15(8)21-16)10-5-9(12(24)13(10)25)7-1-2-11(23)19-6-7/h1-4,6,9-10,12-13,24-25H,5H2,(H,19,23)(H2,18,20,21)/t9-,10-,12-,13+/m1/s1
InChIKeyCSCKGGMXOLZXPB-WFFHOREQSA-N
XLogP0.81
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one with MolForge

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Related Compounds

(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
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,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-chlorophenyl)sulfanylcyclopentane-1,2-diol
CID 135318312
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 135318860
2-amino-7-[(2R)-2-hydroxycyclobutyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135475516
2-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)acetic acid
CID 156876954
[[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123598874
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 155176206
2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 159200010
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
CID 67775391
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol
CID 67775549
(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 135319119

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one?
The IUPAC name of 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) is 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one is Nc1nc(Cl)nc2c1ccn2[C@@H]1C[C@H](c2ccc(=O)[nH]c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one?
The InChIKey is CSCKGGMXOLZXPB-WFFHOREQSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c17-16-20-14(18)8-3-4-22(15(8)21-16)10-5-9(12(24)13(10)25)7-1-2-11(23)19-6-7/h1-4,6,9-10,12-13,24-25H,5H2,(H,19,23)(H2,18,20,21)/t9-,10-,12-,13+/m1/s1.
What are the key properties of 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one?
5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one has a molecular weight of 361.79 g/mol, XLogP of 0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3S,4R)-4-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-1H-pyridin-2-one is sourced from PubChem (CID 167461868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).