[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate

C27H22ClFN4O5 — CID 175246474

IUPAC[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate
SMILESO=C(O[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22ClFN4O5/c28-27-31-21(30-17-11-12-17)18-13-14-33(22(18)32-27)23-19(29)20(36-24(34)15-7-3-1-4-8-15)26(37-23)38-25(35)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,26H,11-12H2,(H,30,31,32)/t19-,20-,23+,26+/m0/s1
InChIKeyHSWXLFJJTVNKTI-KCPSDCJVSA-N
MW536.95 g/mol
LogP4.93
Rot. Bonds7

About [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate

[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate (PubChem CID 175246474) has the molecular formula C27H22ClFN4O5 and a molecular weight of 536.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate
PubChem CID175246474
Molecular FormulaC27H22ClFN4O5
Molecular Weight536.95 g/mol
Exact Mass536.13
IUPAC Name[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate
SMILESO=C(O[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22ClFN4O5/c28-27-31-21(30-17-11-12-17)18-13-14-33(22(18)32-27)23-19(29)20(36-24(34)15-7-3-1-4-8-15)26(37-23)38-25(35)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,26H,11-12H2,(H,30,31,32)/t19-,20-,23+,26+/m0/s1
InChIKeyHSWXLFJJTVNKTI-KCPSDCJVSA-N
XLogP4.93
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate
CID 175352994
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
CID 101334767
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(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
[(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)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate?
The IUPAC name of [(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) is [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate is O=C(O[C@H]1O[C@@H](n2ccc3c(NC4CC4)nc(Cl)nc32)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate?
The InChIKey is HSWXLFJJTVNKTI-KCPSDCJVSA-N. The full InChI is InChI=1S/C27H22ClFN4O5/c28-27-31-21(30-17-11-12-17)18-13-14-33(22(18)32-27)23-19(29)20(36-24(34)15-7-3-1-4-8-15)26(37-23)38-25(35)16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,26H,11-12H2,(H,30,31,32)/t19-,20-,23+,26+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate?
[(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate has a molecular weight of 536.95 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-benzoyloxy-5-[2-chloro-4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-3-yl] benzoate is sourced from PubChem (CID 175246474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).