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

C19H26BrN5O2S — CID 59673985

IUPAC(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(CC1CC1)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C19H26BrN5O2S/c1-12(19(2,3)26)23-17-16(20)10-22-18(25-17)24-14-6-8-15(9-7-14)28(21,27)11-13-4-5-13/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H2,22,23,24,25)/t12-,28?/m1/s1
InChIKeyWXFGSMZOKBRNIJ-RKWVHCRBSA-N
MW468.42 g/mol
LogP4.37
Rot. Bonds8

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

(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (PubChem CID 59673985) has the molecular formula C19H26BrN5O2S and a molecular weight of 468.42 g/mol. Its IUPAC name is (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
PubChem CID59673985
Molecular FormulaC19H26BrN5O2S
Molecular Weight468.42 g/mol
Exact Mass467.10
IUPAC Name(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
SMILES[H]N=S(=O)(CC1CC1)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C19H26BrN5O2S/c1-12(19(2,3)26)23-17-16(20)10-22-18(25-17)24-14-6-8-15(9-7-14)28(21,27)11-13-4-5-13/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H2,22,23,24,25)/t12-,28?/m1/s1
InChIKeyWXFGSMZOKBRNIJ-RKWVHCRBSA-N
XLogP4.37
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)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
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
(3R)-3-[[5-bromo-2-[4-(cyclopentylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59673987
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-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (CID 59673985) is (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is [H]N=S(=O)(CC1CC1)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The InChIKey is WXFGSMZOKBRNIJ-RKWVHCRBSA-N. The full InChI is InChI=1S/C19H26BrN5O2S/c1-12(19(2,3)26)23-17-16(20)10-22-18(25-17)24-14-6-8-15(9-7-14)28(21,27)11-13-4-5-13/h6-10,12-13,21,26H,4-5,11H2,1-3H3,(H2,22,23,24,25)/t12-,28?/m1/s1.
What are the key properties of (3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
(3R)-3-[[5-bromo-2-[4-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol has a molecular weight of 468.42 g/mol, XLogP of 4.37, 8 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-(cyclopropylmethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 59673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).