(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

C20H28BrN5O2S — CID 59673987

IUPAC(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1)C1CCCC1
InChIInChI=1S/C20H28BrN5O2S/c1-13(20(2,3)27)24-18-17(21)12-23-19(26-18)25-14-8-10-16(11-9-14)29(22,28)15-6-4-5-7-15/h8-13,15,22,27H,4-7H2,1-3H3,(H2,23,24,25,26)/t13-,29?/m1/s1
InChIKeyPLXAEHIIAZHAND-RNHBAAACSA-N
MW482.45 g/mol
LogP4.90
Rot. Bonds7

About (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol

(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (PubChem CID 59673987) has the molecular formula C20H28BrN5O2S and a molecular weight of 482.45 g/mol. Its IUPAC name is (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
PubChem CID59673987
Molecular FormulaC20H28BrN5O2S
Molecular Weight482.45 g/mol
Exact Mass481.11
IUPAC Name(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1)C1CCCC1
InChIInChI=1S/C20H28BrN5O2S/c1-13(20(2,3)27)24-18-17(21)12-23-19(26-18)25-14-8-10-16(11-9-14)29(22,28)15-6-4-5-7-15/h8-13,15,22,27H,4-7H2,1-3H3,(H2,23,24,25,26)/t13-,29?/m1/s1
InChIKeyPLXAEHIIAZHAND-RNHBAAACSA-N
XLogP4.90
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol 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

ZK-304709
CID 58890996
4-((5-Bromo-4-(((1R)-2-hydroxy-1-methylethyl)amino)pyrimidin-2-yl)amino)benzenesulfonamide hydrochloride
CID 131801086
(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 71732474
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185734
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185735
(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59673985
ethyl N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylphenyl]-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 59673986
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpentan-2-ol
CID 59673994
(RS)-S-(4-{[5-bromo-4-(isopropylamino)pyrimidin-2-yl]amino}phenyl)-S-methyl sulfoximide
CID 59674001
1-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanyl-2-methylpropan-2-ol
CID 59674003
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
CID 59674004
(2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674006

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (CID 59673987) is (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is [H]N=S(=O)(c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1)C1CCCC1.
What is the InChIKey of (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The InChIKey is PLXAEHIIAZHAND-RNHBAAACSA-N. The full InChI is InChI=1S/C20H28BrN5O2S/c1-13(20(2,3)27)24-18-17(21)12-23-19(26-18)25-14-8-10-16(11-9-14)29(22,28)15-6-4-5-7-15/h8-13,15,22,27H,4-7H2,1-3H3,(H2,23,24,25,26)/t13-,29?/m1/s1.
What are the key properties of (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol has a molecular weight of 482.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 59673987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).