(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol

C26H28N6O2S2 — CID 143608062

IUPAC(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NSc4ccccc4)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C26H28N6O2S2/c1-18(17-33)29-25-24(19-8-10-21(11-9-19)32-35-22-6-4-3-5-7-22)16-28-26(31-25)30-20-12-14-23(15-13-20)36(2,27)34/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,36?/m1/s1
InChIKeyKDIUSSBHSGPPGN-CUQPBNISSA-N
MW520.68 g/mol
LogP5.83
Rot. Bonds10

About (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 143608062) has the molecular formula C26H28N6O2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID143608062
Molecular FormulaC26H28N6O2S2
Molecular Weight520.68 g/mol
Exact Mass520.17
IUPAC Name(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NSc4ccccc4)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C26H28N6O2S2/c1-18(17-33)29-25-24(19-8-10-21(11-9-19)32-35-22-6-4-3-5-7-22)16-28-26(31-25)30-20-12-14-23(15-13-20)36(2,27)34/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,36?/m1/s1
InChIKeyKDIUSSBHSGPPGN-CUQPBNISSA-N
XLogP5.83
TPSA123.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 24995585
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol
CID 58985584
1-benzyl-3-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]urea
CID 58985644
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328
ethyl acetate;N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 143608106
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol (CID 143608062) is (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(NSc4ccccc4)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is KDIUSSBHSGPPGN-CUQPBNISSA-N. The full InChI is InChI=1S/C26H28N6O2S2/c1-18(17-33)29-25-24(19-8-10-21(11-9-19)32-35-22-6-4-3-5-7-22)16-28-26(31-25)30-20-12-14-23(15-13-20)36(2,27)34/h3-16,18,27,32-33H,17H2,1-2H3,(H2,28,29,30,31)/t18-,36?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 520.68 g/mol, XLogP of 5.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 143608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).