(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol

C22H27N5O3S — CID 89008655

IUPAC(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N5O3S/c1-4-31(23,29)19-11-7-17(8-12-19)26-22-24-13-20(21(27-22)25-15(2)14-28)16-5-9-18(30-3)10-6-16/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,31?/m1/s1
InChIKeyKEQKYDXSVXEUEU-ABLSDCBGSA-N
MW441.56 g/mol
LogP4.11
Rot. Bonds9

About (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 89008655) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID89008655
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N5O3S/c1-4-31(23,29)19-11-7-17(8-12-19)26-22-24-13-20(21(27-22)25-15(2)14-28)16-5-9-18(30-3)10-6-16/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,31?/m1/s1
InChIKeyKEQKYDXSVXEUEU-ABLSDCBGSA-N
XLogP4.11
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
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
(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
CID 143608062
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-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143490576
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-(3-methoxyphenyl)cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate;N-[4-[2-[4-(ethylsulfonimidoyl)anilino]-4-(1-hydroxypropan-2-ylamino)pyrimidin-5-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 159756759
CID 173495558
CID 173495558
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
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 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
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol (CID 89008655) is (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol is [H]N=S(=O)(CC)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is KEQKYDXSVXEUEU-ABLSDCBGSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-4-31(23,29)19-11-7-17(8-12-19)26-22-24-13-20(21(27-22)25-15(2)14-28)16-5-9-18(30-3)10-6-16/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,31?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 441.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 89008655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).