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

C21H25N5O3S — CID 58985789

IUPAC(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14(13-27)24-20-19(15-4-8-17(29-2)9-5-15)12-23-21(26-20)25-16-6-10-18(11-7-16)30(3,22)28/h4-12,14,22,27H,13H2,1-3H3,(H2,23,24,25,26)/t14-,30?/m1/s1
InChIKeyCZKZEUVZSIPASX-PWSAKUHLSA-N
MW427.53 g/mol
LogP3.72
Rot. Bonds8

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

(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 58985789) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID58985789
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C21H25N5O3S/c1-14(13-27)24-20-19(15-4-8-17(29-2)9-5-15)12-23-21(26-20)25-16-6-10-18(11-7-16)30(3,22)28/h4-12,14,22,27H,13H2,1-3H3,(H2,23,24,25,26)/t14-,30?/m1/s1
InChIKeyCZKZEUVZSIPASX-PWSAKUHLSA-N
XLogP3.72
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
(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
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
(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol
CID 58985584
(2R)-2-[[5-(4-ethoxyphenyl)-2-[4-(methylsulfinimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 143490576
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 25152159
N-[4-[4-(1-hydroxypropan-2-ylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-1-phenylcyclopropane-1-carboxamide
CID 59684683
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
CID 173495558
CID 173495558

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (CID 58985789) is (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccc(OC)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is CZKZEUVZSIPASX-PWSAKUHLSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14(13-27)24-20-19(15-4-8-17(29-2)9-5-15)12-23-21(26-20)25-16-6-10-18(11-7-16)30(3,22)28/h4-12,14,22,27H,13H2,1-3H3,(H2,23,24,25,26)/t14-,30?/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 427.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 58985789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).