[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C22H26N6O6S — CID 151356212

IUPAC[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CO)n(Cc3ccccc3)n2)C[C@@H]1O
InChIInChI=1S/C22H26N6O6S/c1-23-35(32,33)34-20-8-15(7-19(20)30)26-22-17(10-24-13-25-22)21(31)18-9-16(12-29)28(27-18)11-14-5-3-2-4-6-14/h2-6,9-10,13,15,19-20,23,29-30H,7-8,11-12H2,1H3,(H,24,25,26)/t15-,19+,20-/m1/s1
InChIKeyONNJDWPGJFNNDA-UIAACRFSSA-N
MW502.55 g/mol
LogP0.23
Rot. Bonds10

About [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151356212) has the molecular formula C22H26N6O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID151356212
Molecular FormulaC22H26N6O6S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CO)n(Cc3ccccc3)n2)C[C@@H]1O
InChIInChI=1S/C22H26N6O6S/c1-23-35(32,33)34-20-8-15(7-19(20)30)26-22-17(10-24-13-25-22)21(31)18-9-16(12-29)28(27-18)11-14-5-3-2-4-6-14/h2-6,9-10,13,15,19-20,23,29-30H,7-8,11-12H2,1H3,(H,24,25,26)/t15-,19+,20-/m1/s1
InChIKeyONNJDWPGJFNNDA-UIAACRFSSA-N
XLogP0.23
TPSA168.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[(1R,2S,4R)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150053249
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150864774
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151014202
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
[(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151891543
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150016758
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468857
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151442307
[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151898676
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151496735

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151356212) is [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CO)n(Cc3ccccc3)n2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is ONNJDWPGJFNNDA-UIAACRFSSA-N. The full InChI is InChI=1S/C22H26N6O6S/c1-23-35(32,33)34-20-8-15(7-19(20)30)26-22-17(10-24-13-25-22)21(31)18-9-16(12-29)28(27-18)11-14-5-3-2-4-6-14/h2-6,9-10,13,15,19-20,23,29-30H,7-8,11-12H2,1H3,(H,24,25,26)/t15-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 502.55 g/mol, XLogP of 0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151356212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).