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

C22H22FN5O2S — CID 25152159

IUPAC(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(C#Cc3ccc(F)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22FN5O2S/c1-15(14-29)26-21-17(6-3-16-4-7-18(23)8-5-16)13-25-22(28-21)27-19-9-11-20(12-10-19)31(2,24)30/h4-5,7-13,15,24,29H,14H2,1-2H3,(H2,25,26,27,28)/t15-,31?/m1/s1
InChIKeyRCQRGYQXUUYEKZ-ABLSDCBGSA-N
MW439.52 g/mol
LogP3.59
Rot. Bonds6

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

(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 25152159) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID25152159
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(C#Cc3ccc(F)cc3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22FN5O2S/c1-15(14-29)26-21-17(6-3-16-4-7-18(23)8-5-16)13-25-22(28-21)27-19-9-11-20(12-10-19)31(2,24)30/h4-5,7-13,15,24,29H,14H2,1-2H3,(H2,25,26,27,28)/t15-,31?/m1/s1
InChIKeyRCQRGYQXUUYEKZ-ABLSDCBGSA-N
XLogP3.59
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol (CID 25152159) is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is [H]N=S(C)(=O)c1ccc(Nc2ncc(C#Cc3ccc(F)cc3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is RCQRGYQXUUYEKZ-ABLSDCBGSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-15(14-29)26-21-17(6-3-16-4-7-18(23)8-5-16)13-25-22(28-21)27-19-9-11-20(12-10-19)31(2,24)30/h4-5,7-13,15,24,29H,14H2,1-2H3,(H2,25,26,27,28)/t15-,31?/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 439.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25152159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).