[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate

C25H29BrN6O6S — CID 144770324

IUPAC[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate
SMILESCC(C)(O)c1cc(C(=O)c2cncnc2NC2C3[C@H]2C[C@H](COS(N)(=O)=O)[C@H]3O)nn1Cc1cccc(Br)c1
InChIInChI=1S/C25H29BrN6O6S/c1-25(2,35)19-8-18(31-32(19)10-13-4-3-5-15(26)6-13)23(34)17-9-28-12-29-24(17)30-21-16-7-14(22(33)20(16)21)11-38-39(27,36)37/h3-6,8-9,12,14,16,20-22,33,35H,7,10-11H2,1-2H3,(H2,27,36,37)(H,28,29,30)/t14-,16-,20?,21?,22-/m1/s1
InChIKeyIKSFMSPHOBMZGJ-UXWGIDLASA-N
MW621.51 g/mol
LogP1.57
Rot. Bonds10

About [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate

[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate (PubChem CID 144770324) has the molecular formula C25H29BrN6O6S and a molecular weight of 621.51 g/mol. Its IUPAC name is [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate.

Molecular Properties

Compound Name[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate
PubChem CID144770324
Molecular FormulaC25H29BrN6O6S
Molecular Weight621.51 g/mol
Exact Mass620.11
IUPAC Name[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate
SMILESCC(C)(O)c1cc(C(=O)c2cncnc2NC2C3[C@H]2C[C@H](COS(N)(=O)=O)[C@H]3O)nn1Cc1cccc(Br)c1
InChIInChI=1S/C25H29BrN6O6S/c1-25(2,35)19-8-18(31-32(19)10-13-4-3-5-15(26)6-13)23(34)17-9-28-12-29-24(17)30-21-16-7-14(22(33)20(16)21)11-38-39(27,36)37/h3-6,8-9,12,14,16,20-22,33,35H,7,10-11H2,1-2H3,(H2,27,36,37)(H,28,29,30)/t14-,16-,20?,21?,22-/m1/s1
InChIKeyIKSFMSPHOBMZGJ-UXWGIDLASA-N
XLogP1.57
TPSA182.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.51
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

[(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,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-phenylmethoxyindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 163547905
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628888
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212
[(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,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-(2-methylpropyl)indole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163454793
[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 129320033

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate?
The IUPAC name of [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate (CID 144770324) is [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate.
What is the SMILES notation for [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate?
The canonical SMILES for [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate is CC(C)(O)c1cc(C(=O)c2cncnc2NC2C3[C@H]2C[C@H](COS(N)(=O)=O)[C@H]3O)nn1Cc1cccc(Br)c1.
What is the InChIKey of [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate?
The InChIKey is IKSFMSPHOBMZGJ-UXWGIDLASA-N. The full InChI is InChI=1S/C25H29BrN6O6S/c1-25(2,35)19-8-18(31-32(19)10-13-4-3-5-15(26)6-13)23(34)17-9-28-12-29-24(17)30-21-16-7-14(22(33)20(16)21)11-38-39(27,36)37/h3-6,8-9,12,14,16,20-22,33,35H,7,10-11H2,1-2H3,(H2,27,36,37)(H,28,29,30)/t14-,16-,20?,21?,22-/m1/s1.
What are the key properties of [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate?
[(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate has a molecular weight of 621.51 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-6-[[5-[1-[(3-bromophenyl)methyl]-5-(2-hydroxypropan-2-yl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxy-3-bicyclo[3.1.0]hexanyl]methyl sulfamate is sourced from PubChem (CID 144770324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).