[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate

C23H25BrFN5O5S — CID 151798847

IUPAC[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn([C@H](C)c3cccc(Br)c3)c2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H25BrFN5O5S/c1-13(14-4-3-5-16(24)8-14)30-7-6-15(11-30)21(31)17-10-27-12-28-23(17)29-18-9-19(22(32)20(18)25)35-36(33,34)26-2/h3-8,10-13,18-20,22,26,32H,9H2,1-2H3,(H,27,28,29)/t13-,18-,19-,20-,22-/m1/s1
InChIKeyRYEIXLDXQJAHCK-MUXJXQBTSA-N
MW582.45 g/mol
LogP2.61
Rot. Bonds9

About [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151798847) has the molecular formula C23H25BrFN5O5S and a molecular weight of 582.45 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID151798847
Molecular FormulaC23H25BrFN5O5S
Molecular Weight582.45 g/mol
Exact Mass581.07
IUPAC Name[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn([C@H](C)c3cccc(Br)c3)c2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C23H25BrFN5O5S/c1-13(14-4-3-5-16(24)8-14)30-7-6-15(11-30)21(31)17-10-27-12-28-23(17)29-18-9-19(22(32)20(18)25)35-36(33,34)26-2/h3-8,10-13,18-20,22,26,32H,9H2,1-2H3,(H,27,28,29)/t13-,18-,19-,20-,22-/m1/s1
InChIKeyRYEIXLDXQJAHCK-MUXJXQBTSA-N
XLogP2.61
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate with MolForge

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

Launch Full Analysis

Related Compounds

[(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,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 123631477
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150843816
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628795
[(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
[(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-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151384274
[(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)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151386372
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
CID 175162481
[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate (CID 151798847) is [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn([C@H](C)c3cccc(Br)c3)c2)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is RYEIXLDXQJAHCK-MUXJXQBTSA-N. The full InChI is InChI=1S/C23H25BrFN5O5S/c1-13(14-4-3-5-16(24)8-14)30-7-6-15(11-30)21(31)17-10-27-12-28-23(17)29-18-9-19(22(32)20(18)25)35-36(33,34)26-2/h3-8,10-13,18-20,22,26,32H,9H2,1-2H3,(H,27,28,29)/t13-,18-,19-,20-,22-/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 582.45 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-4-[[5-[1-[(1R)-1-(3-bromophenyl)ethyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151798847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).