[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

C20H23F2N5O5S — CID 58944600

IUPAC[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(NCc4ccccc4OC(F)F)ncnc32)C[C@@H]1O
InChIInChI=1S/C20H23F2N5O5S/c21-20(22)32-17-4-2-1-3-12(17)9-24-18-15-5-6-27(19(15)26-11-25-18)14-7-13(16(28)8-14)10-31-33(23,29)30/h1-6,11,13-14,16,20,28H,7-10H2,(H2,23,29,30)(H,24,25,26)/t13-,14+,16-/m0/s1
InChIKeyDWOYFYYPSWABPO-LZWOXQAQSA-N
MW483.50 g/mol
LogP2.18
Rot. Bonds9

About [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 58944600) has the molecular formula C20H23F2N5O5S and a molecular weight of 483.50 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID58944600
Molecular FormulaC20H23F2N5O5S
Molecular Weight483.50 g/mol
Exact Mass483.14
IUPAC Name[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(NCc4ccccc4OC(F)F)ncnc32)C[C@@H]1O
InChIInChI=1S/C20H23F2N5O5S/c21-20(22)32-17-4-2-1-3-12(17)9-24-18-15-5-6-27(19(15)26-11-25-18)14-7-13(16(28)8-14)10-31-33(23,29)30/h1-6,11,13-14,16,20,28H,7-10H2,(H2,23,29,30)(H,24,25,26)/t13-,14+,16-/m0/s1
InChIKeyDWOYFYYPSWABPO-LZWOXQAQSA-N
XLogP2.18
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (CID 58944600) is [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(NCc4ccccc4OC(F)F)ncnc32)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is DWOYFYYPSWABPO-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H23F2N5O5S/c21-20(22)32-17-4-2-1-3-12(17)9-24-18-15-5-6-27(19(15)26-11-25-18)14-7-13(16(28)8-14)10-31-33(23,29)30/h1-6,11,13-14,16,20,28H,7-10H2,(H2,23,29,30)(H,24,25,26)/t13-,14+,16-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 483.50 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 58944600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).