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

C22H27N5O2S — CID 143490576

IUPAC(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]/N=S(\C)c1ccc(Nc2ncc(-c3ccc(OCC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N5O2S/c1-4-29-18-9-5-16(6-10-18)20-13-24-22(27-21(20)25-15(2)14-28)26-17-7-11-19(12-8-17)30(3)23/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,30?/m1/s1
InChIKeyQCOQBVRWKWBMFB-BBUZXQMBSA-N
MW425.56 g/mol
LogP4.45
Rot. Bonds9

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

(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 143490576) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID143490576
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]/N=S(\C)c1ccc(Nc2ncc(-c3ccc(OCC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H27N5O2S/c1-4-29-18-9-5-16(6-10-18)20-13-24-22(27-21(20)25-15(2)14-28)26-17-7-11-19(12-8-17)30(3)23/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,30?/m1/s1
InChIKeyQCOQBVRWKWBMFB-BBUZXQMBSA-N
XLogP4.45
TPSA103.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

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-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
(2R)-2-[[2-(4-methylanilino)-5-thiophen-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 71188639
(2R)-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-[4-(phenylsulfanylamino)phenyl]pyrimidin-4-yl]amino]propan-1-ol
CID 143608062
CID 173495554
CID 173495554
CID 173495558
CID 173495558
2,3-dichloro-N-[4-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfonamide
CID 24995585
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
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
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 90693304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (CID 143490576) is (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is [H]/N=S(\C)c1ccc(Nc2ncc(-c3ccc(OCC)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is QCOQBVRWKWBMFB-BBUZXQMBSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-4-29-18-9-5-16(6-10-18)20-13-24-22(27-21(20)25-15(2)14-28)26-17-7-11-19(12-8-17)30(3)23/h5-13,15,23,28H,4,14H2,1-3H3,(H2,24,25,26,27)/t15-,30?/m1/s1.
What are the key properties of (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 425.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 143490576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).