[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol

C27H29N5O3S — CID 58985658

IUPAC[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(CO)cc3)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-3-35-23-13-11-21(12-14-23)25-17-30-27(31-22-5-4-6-24(15-22)36(2,28)34)32-26(25)29-16-19-7-9-20(18-33)10-8-19/h4-15,17,28,33H,3,16,18H2,1-2H3,(H2,29,30,31,32)
InChIKeyZLHPAWBMESAURC-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.43
Rot. Bonds10

About [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol

[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol (PubChem CID 58985658) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
PubChem CID58985658
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(CO)cc3)n2)c1
InChIInChI=1S/C27H29N5O3S/c1-3-35-23-13-11-21(12-14-23)25-17-30-27(31-22-5-4-6-24(15-22)36(2,28)34)32-26(25)29-16-19-7-9-20(18-33)10-8-19/h4-15,17,28,33H,3,16,18H2,1-2H3,(H2,29,30,31,32)
InChIKeyZLHPAWBMESAURC-UHFFFAOYSA-N
XLogP5.43
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol (CID 58985658) is [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCc3ccc(CO)cc3)n2)c1.
What is the InChIKey of [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol?
The InChIKey is ZLHPAWBMESAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-3-35-23-13-11-21(12-14-23)25-17-30-27(31-22-5-4-6-24(15-22)36(2,28)34)32-26(25)29-16-19-7-9-20(18-33)10-8-19/h4-15,17,28,33H,3,16,18H2,1-2H3,(H2,29,30,31,32).
What are the key properties of [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol?
[4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol has a molecular weight of 503.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-(4-ethoxyphenyl)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 58985658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).