methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate

C19H21ClN4O5S — CID 141445536

IUPACmethyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](n2ccc3c(OCc4ccc(Cl)cc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H21ClN4O5S/c1-28-30(26,27)23-16-8-14(9-17(16)25)24-7-6-15-18(24)21-11-22-19(15)29-10-12-2-4-13(20)5-3-12/h2-7,11,14,16-17,23,25H,8-10H2,1H3/t14-,16+,17+/m1/s1
InChIKeyAVGPAEPEZWSRJG-PVAVHDDUSA-N
MW452.92 g/mol
LogP2.21
Rot. Bonds7

About methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate

methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate (PubChem CID 141445536) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
PubChem CID141445536
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Namemethyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate
SMILESCOS(=O)(=O)N[C@H]1C[C@@H](n2ccc3c(OCc4ccc(Cl)cc4)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H21ClN4O5S/c1-28-30(26,27)23-16-8-14(9-17(16)25)24-7-6-15-18(24)21-11-22-19(15)29-10-12-2-4-13(20)5-3-12/h2-7,11,14,16-17,23,25H,8-10H2,1H3/t14-,16+,17+/m1/s1
InChIKeyAVGPAEPEZWSRJG-PVAVHDDUSA-N
XLogP2.21
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The IUPAC name of methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate (CID 141445536) is methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate.
What is the SMILES notation for methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The canonical SMILES for methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate is COS(=O)(=O)N[C@H]1C[C@@H](n2ccc3c(OCc4ccc(Cl)cc4)ncnc32)C[C@@H]1O.
What is the InChIKey of methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
The InChIKey is AVGPAEPEZWSRJG-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-28-30(26,27)23-16-8-14(9-17(16)25)24-7-6-15-18(24)21-11-22-19(15)29-10-12-2-4-13(20)5-3-12/h2-7,11,14,16-17,23,25H,8-10H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate?
methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate has a molecular weight of 452.92 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]sulfamate is sourced from PubChem (CID 141445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).