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

C18H24BrN5O2S — CID 59674027

IUPAC(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)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)C1CC1
InChIInChI=1S/C18H24BrN5O2S/c1-11(18(2,3)25)22-16-15(19)10-21-17(24-16)23-12-4-6-13(7-5-12)27(20,26)14-8-9-14/h4-7,10-11,14,20,25H,8-9H2,1-3H3,(H2,21,22,23,24)/t11-,27?/m1/s1
InChIKeyRYQTYXLOEDUZBQ-TYUJQUHCSA-N
MW454.39 g/mol
LogP4.12
Rot. Bonds7

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

(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (PubChem CID 59674027) has the molecular formula C18H24BrN5O2S and a molecular weight of 454.39 g/mol. Its IUPAC name is (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
PubChem CID59674027
Molecular FormulaC18H24BrN5O2S
Molecular Weight454.39 g/mol
Exact Mass453.08
IUPAC Name(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)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)C1CC1
InChIInChI=1S/C18H24BrN5O2S/c1-11(18(2,3)25)22-16-15(19)10-21-17(24-16)23-12-4-6-13(7-5-12)27(20,26)14-8-9-14/h4-7,10-11,14,20,25H,8-9H2,1-3H3,(H2,21,22,23,24)/t11-,27?/m1/s1
InChIKeyRYQTYXLOEDUZBQ-TYUJQUHCSA-N
XLogP4.12
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]benzamide
CID 24856734
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646403
(NE)-N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-4-nitrobenzenesulfonamide
CID 25032364
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
CID 58646455
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
N-[[4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-λ4-sulfanylidene]-5-methylpyridine-2-sulfonamide
CID 173083669
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-6-methylbenzenesulfonamide
CID 58646507
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
4-[[5-bromo-4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58891351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol (CID 59674027) is (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)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)C1CC1.
What is the InChIKey of (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
The InChIKey is RYQTYXLOEDUZBQ-TYUJQUHCSA-N. The full InChI is InChI=1S/C18H24BrN5O2S/c1-11(18(2,3)25)22-16-15(19)10-21-17(24-16)23-12-4-6-13(7-5-12)27(20,26)14-8-9-14/h4-7,10-11,14,20,25H,8-9H2,1-3H3,(H2,21,22,23,24)/t11-,27?/m1/s1.
What are the key properties of (3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol?
(3R)-3-[[5-bromo-2-[4-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol has a molecular weight of 454.39 g/mol, XLogP of 4.12, 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-(cyclopropylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 59674027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).