(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C14H16ClFN4O3 — CID 155742715

IUPAC(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C14H16ClFN4O3/c15-14-18-11(17-6-1-2-6)7-3-4-20(12(7)19-14)13-9(16)10(22)8(5-21)23-13/h3-4,6,8-10,13,21-22H,1-2,5H2,(H,17,18,19)/t8-,9+,10-,13-/m1/s1
InChIKeyLMYBALJBEMROQZ-BSTOTGJRSA-N
MW342.76 g/mol
LogP1.25
Rot. Bonds4

About (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 155742715) has the molecular formula C14H16ClFN4O3 and a molecular weight of 342.76 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID155742715
Molecular FormulaC14H16ClFN4O3
Molecular Weight342.76 g/mol
Exact Mass342.09
IUPAC Name(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C14H16ClFN4O3/c15-14-18-11(17-6-1-2-6)7-3-4-20(12(7)19-14)13-9(16)10(22)8(5-21)23-13/h3-4,6,8-10,13,21-22H,1-2,5H2,(H,17,18,19)/t8-,9+,10-,13-/m1/s1
InChIKeyLMYBALJBEMROQZ-BSTOTGJRSA-N
XLogP1.25
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate
CID 175246474
(2R,3R,4S,5R)-5-[2-chloro-6-(cyclopropylmethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175232976
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[4,3-c]pyridin-1-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 162488766
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(3R,4R,5S,6S)-6-[[2-chloro-9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-5-fluorooxane-3,4-diol
CID 165429018
2-amino-7-[(2S,3S,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135506530
2-amino-7-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683644
[(2R,3S,4R,5R)-5-[2-chloro-4-(oxan-4-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 166784065
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(3,3-dimethyl-2-oxobutoxy)phosphinic acid
CID 146473005

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (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) is (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LMYBALJBEMROQZ-BSTOTGJRSA-N. The full InChI is InChI=1S/C14H16ClFN4O3/c15-14-18-11(17-6-1-2-6)7-3-4-20(12(7)19-14)13-9(16)10(22)8(5-21)23-13/h3-4,6,8-10,13,21-22H,1-2,5H2,(H,17,18,19)/t8-,9+,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 342.76 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 155742715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).