3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one

C24H26FN5O4S — CID 162211679

IUPAC3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one
SMILESCCOc1cncc(-c2cnc(CC(=O)C(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C24H26FN5O4S/c1-3-17(19-7-8-27-23(29-19)14-35(32,33)16-5-6-16)22(31)10-20-18(25)9-15(11-28-20)21-12-26-13-24(30-21)34-4-2/h7-9,11-13,16-17H,3-6,10,14H2,1-2H3
InChIKeyZSXREWLIMCLIGF-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.25
Rot. Bonds11

About 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one (PubChem CID 162211679) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one
PubChem CID162211679
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one
SMILESCCOc1cncc(-c2cnc(CC(=O)C(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIInChI=1S/C24H26FN5O4S/c1-3-17(19-7-8-27-23(29-19)14-35(32,33)16-5-6-16)22(31)10-20-18(25)9-15(11-28-20)21-12-26-13-24(30-21)34-4-2/h7-9,11-13,16-17H,3-6,10,14H2,1-2H3
InChIKeyZSXREWLIMCLIGF-UHFFFAOYSA-N
XLogP3.25
TPSA124.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one?
The IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one (CID 162211679) is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one?
The canonical SMILES for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one is CCOc1cncc(-c2cnc(CC(=O)C(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(F)c2)n1.
What is the InChIKey of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one?
The InChIKey is ZSXREWLIMCLIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-3-17(19-7-8-27-23(29-19)14-35(32,33)16-5-6-16)22(31)10-20-18(25)9-15(11-28-20)21-12-26-13-24(30-21)34-4-2/h7-9,11-13,16-17H,3-6,10,14H2,1-2H3.
What are the key properties of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one?
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one has a molecular weight of 499.57 g/mol, XLogP of 3.25, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 162211679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).