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

C20H22BrN7O5S — CID 151384274

IUPAC[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cncc(Br)c3)n2)C[C@@H]1O
InChIInChI=1S/C20H22BrN7O5S/c1-22-34(31,32)33-18-6-14(5-17(18)29)26-20-15(9-24-11-25-20)19(30)16-2-3-28(27-16)10-12-4-13(21)8-23-7-12/h2-4,7-9,11,14,17-18,22,29H,5-6,10H2,1H3,(H,24,25,26)/t14-,17+,18-/m1/s1
InChIKeyOTBNCXDQHZFWQE-FHLIZLRMSA-N
MW552.41 g/mol
LogP0.89
Rot. Bonds9

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

[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151384274) has the molecular formula C20H22BrN7O5S and a molecular weight of 552.41 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID151384274
Molecular FormulaC20H22BrN7O5S
Molecular Weight552.41 g/mol
Exact Mass551.06
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cncc(Br)c3)n2)C[C@@H]1O
InChIInChI=1S/C20H22BrN7O5S/c1-22-34(31,32)33-18-6-14(5-17(18)29)26-20-15(9-24-11-25-20)19(30)16-2-3-28(27-16)10-12-4-13(21)8-23-7-12/h2-4,7-9,11,14,17-18,22,29H,5-6,10H2,1H3,(H,24,25,26)/t14-,17+,18-/m1/s1
InChIKeyOTBNCXDQHZFWQE-FHLIZLRMSA-N
XLogP0.89
TPSA161.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate with MolForge

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Related Compounds

[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151168692
[(1R,2S,4R)-4-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151368323
[(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)-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-(3-hydroxyoxetan-3-yl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150864774
[(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-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212
[(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-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150198034
[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 151555633
[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 150552515

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151384274) is [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cncc(Br)c3)n2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is OTBNCXDQHZFWQE-FHLIZLRMSA-N. The full InChI is InChI=1S/C20H22BrN7O5S/c1-22-34(31,32)33-18-6-14(5-17(18)29)26-20-15(9-24-11-25-20)19(30)16-2-3-28(27-16)10-12-4-13(21)8-23-7-12/h2-4,7-9,11,14,17-18,22,29H,5-6,10H2,1H3,(H,24,25,26)/t14-,17+,18-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 552.41 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).