(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol

C21H27N5O2S2 — CID 58985584

IUPAC(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccsc3)c(N[C@H](CO)CC(C)C)n2)cc1
InChIInChI=1S/C21H27N5O2S2/c1-14(2)10-17(12-27)24-20-19(15-8-9-29-13-15)11-23-21(26-20)25-16-4-6-18(7-5-16)30(3,22)28/h4-9,11,13-14,17,22,27H,10,12H2,1-3H3,(H2,23,24,25,26)/t17-,30?/m0/s1
InChIKeyFEWAKELRHMDFRR-ZRYJOUNDSA-N
MW445.61 g/mol
LogP4.80
Rot. Bonds9

About (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol

(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 58985584) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol
PubChem CID58985584
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Name(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccsc3)c(N[C@H](CO)CC(C)C)n2)cc1
InChIInChI=1S/C21H27N5O2S2/c1-14(2)10-17(12-27)24-20-19(15-8-9-29-13-15)11-23-21(26-20)25-16-4-6-18(7-5-16)30(3,22)28/h4-9,11,13-14,17,22,27H,10,12H2,1-3H3,(H2,23,24,25,26)/t17-,30?/m0/s1
InChIKeyFEWAKELRHMDFRR-ZRYJOUNDSA-N
XLogP4.80
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol?
The IUPAC name of (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol (CID 58985584) is (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(-c3ccsc3)c(N[C@H](CO)CC(C)C)n2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is FEWAKELRHMDFRR-ZRYJOUNDSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-14(2)10-17(12-27)24-20-19(15-8-9-29-13-15)11-23-21(26-20)25-16-4-6-18(7-5-16)30(3,22)28/h4-9,11,13-14,17,22,27H,10,12H2,1-3H3,(H2,23,24,25,26)/t17-,30?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol?
(2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 445.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[4-(methylsulfonimidoyl)anilino]-5-thiophen-3-ylpyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 58985584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).