[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone

C22H24BrN5O4S — CID 118639259

IUPAC[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone
SMILESCC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CON)[C@@H](O)C2)c1)c1cccc(Br)n1
InChIInChI=1S/C22H24BrN5O4S/c1-22(31,18-3-2-4-19(23)28-18)13-6-17(33-10-13)20(30)15-8-25-11-26-21(15)27-14-5-12(9-32-24)16(29)7-14/h2-4,6,8,10-12,14,16,29,31H,5,7,9,24H2,1H3,(H,25,26,27)/t12-,14-,16+,22?/m1/s1
InChIKeyJJWGZZXHEKJEGQ-UKTDZUQWSA-N
MW534.44 g/mol
LogP2.62
Rot. Bonds8

About [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone

[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone (PubChem CID 118639259) has the molecular formula C22H24BrN5O4S and a molecular weight of 534.44 g/mol. Its IUPAC name is [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone
PubChem CID118639259
Molecular FormulaC22H24BrN5O4S
Molecular Weight534.44 g/mol
Exact Mass533.07
IUPAC Name[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone
SMILESCC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CON)[C@@H](O)C2)c1)c1cccc(Br)n1
InChIInChI=1S/C22H24BrN5O4S/c1-22(31,18-3-2-4-19(23)28-18)13-6-17(33-10-13)20(30)15-8-25-11-26-21(15)27-14-5-12(9-32-24)16(29)7-14/h2-4,6,8,10-12,14,16,29,31H,5,7,9,24H2,1H3,(H,25,26,27)/t12-,14-,16+,22?/m1/s1
InChIKeyJJWGZZXHEKJEGQ-UKTDZUQWSA-N
XLogP2.62
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 162176505
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315
[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 158218770
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(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-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(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,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647782
[4-[(1R)-1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404508
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629014

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone (CID 118639259) is [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone is CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CON)[C@@H](O)C2)c1)c1cccc(Br)n1.
What is the InChIKey of [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone?
The InChIKey is JJWGZZXHEKJEGQ-UKTDZUQWSA-N. The full InChI is InChI=1S/C22H24BrN5O4S/c1-22(31,18-3-2-4-19(23)28-18)13-6-17(33-10-13)20(30)15-8-25-11-26-21(15)27-14-5-12(9-32-24)16(29)7-14/h2-4,6,8,10-12,14,16,29,31H,5,7,9,24H2,1H3,(H,25,26,27)/t12-,14-,16+,22?/m1/s1.
What are the key properties of [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone?
[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone has a molecular weight of 534.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone is sourced from PubChem (CID 118639259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).