[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

C19H28FN5O4S — CID 58944695

IUPAC[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2cc(F)c3c(NCC4CCCCC4)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H28FN5O4S/c20-15-9-25(14-6-13(16(26)7-14)10-29-30(21,27)28)19-17(15)18(23-11-24-19)22-8-12-4-2-1-3-5-12/h9,11-14,16,26H,1-8,10H2,(H2,21,27,28)(H,22,23,24)/t13-,14+,16-/m0/s1
InChIKeyGHKWMJMTPYRZIG-LZWOXQAQSA-N
MW441.53 g/mol
LogP2.09
Rot. Bonds7

About [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 58944695) has the molecular formula C19H28FN5O4S and a molecular weight of 441.53 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID58944695
Molecular FormulaC19H28FN5O4S
Molecular Weight441.53 g/mol
Exact Mass441.18
IUPAC Name[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](n2cc(F)c3c(NCC4CCCCC4)ncnc32)C[C@@H]1O
InChIInChI=1S/C19H28FN5O4S/c20-15-9-25(14-6-13(16(26)7-14)10-29-30(21,27)28)19-17(15)18(23-11-24-19)22-8-12-4-2-1-3-5-12/h9,11-14,16,26H,1-8,10H2,(H2,21,27,28)(H,22,23,24)/t13-,14+,16-/m0/s1
InChIKeyGHKWMJMTPYRZIG-LZWOXQAQSA-N
XLogP2.09
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (CID 58944695) is [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](n2cc(F)c3c(NCC4CCCCC4)ncnc32)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is GHKWMJMTPYRZIG-LZWOXQAQSA-N. The full InChI is InChI=1S/C19H28FN5O4S/c20-15-9-25(14-6-13(16(26)7-14)10-29-30(21,27)28)19-17(15)18(23-11-24-19)22-8-12-4-2-1-3-5-12/h9,11-14,16,26H,1-8,10H2,(H2,21,27,28)(H,22,23,24)/t13-,14+,16-/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 441.53 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[4-(cyclohexylmethylamino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 58944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).