(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H27FN4O6S — CID 118711776

IUPAC(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1
InChIInChI=1S/C22H27FN4O6S/c1-4-22(9-10-22)33-21(28)27-11-7-15(8-12-27)31-19-18(23)20(25-13-24-19)32-16-5-6-17(26-14(16)2)34(3,29)30/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyQERCQWHYIRCFHH-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.44
Rot. Bonds7

About (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711776) has the molecular formula C22H27FN4O6S and a molecular weight of 494.55 g/mol. Its IUPAC name is (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118711776
Molecular FormulaC22H27FN4O6S
Molecular Weight494.55 g/mol
Exact Mass494.16
IUPAC Name(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1
InChIInChI=1S/C22H27FN4O6S/c1-4-22(9-10-22)33-21(28)27-11-7-15(8-12-27)31-19-18(23)20(25-13-24-19)32-16-5-6-17(26-14(16)2)34(3,29)30/h5-6,13,15H,4,7-12H2,1-3H3
InChIKeyQERCQWHYIRCFHH-UHFFFAOYSA-N
XLogP3.44
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700959
1,1,3-trifluoropropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449911
propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700963
propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
propan-2-yl 4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11362488
4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propoxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141148279
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856722
4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
CID 89388599
tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514684
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711776) is (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCC1(OC(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)CC1.
What is the InChIKey of (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QERCQWHYIRCFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O6S/c1-4-22(9-10-22)33-21(28)27-11-7-15(8-12-27)31-19-18(23)20(25-13-24-19)32-16-5-6-17(26-14(16)2)34(3,29)30/h5-6,13,15H,4,7-12H2,1-3H3.
What are the key properties of (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).