(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate

C40H50F2N10O8S — CID 158019210

IUPAC(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2F)c(N)n1
InChIInChI=1S/C19H22FN5O3.C13H12FN3O3S.C8H16N2O2/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20;1-2-21(19,20)13-16-7-9(12(15)17-13)11(18)8-5-3-4-6-10(8)14;1-2-12-8(11)10-5-3-7(9)4-6-10/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3,(H2,15,16,17);7H,2-6,9H2,1H3
InChIKeyFFVXXXJGDKGUMW-UHFFFAOYSA-N
MW868.96 g/mol
LogP4.25
Rot. Bonds10

About (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate (PubChem CID 158019210) has the molecular formula C40H50F2N10O8S and a molecular weight of 868.96 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate
PubChem CID158019210
Molecular FormulaC40H50F2N10O8S
Molecular Weight868.96 g/mol
Exact Mass868.35
IUPAC Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2F)c(N)n1
InChIInChI=1S/C19H22FN5O3.C13H12FN3O3S.C8H16N2O2/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20;1-2-21(19,20)13-16-7-9(12(15)17-13)11(18)8-5-3-4-6-10(8)14;1-2-12-8(11)10-5-3-7(9)4-6-10/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3,(H2,15,16,17);7H,2-6,9H2,1H3
InChIKeyFFVXXXJGDKGUMW-UHFFFAOYSA-N
XLogP4.25
TPSA269.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.96
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate with MolForge

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Related Compounds

(4-Amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;1-methylsulfonylpiperidin-4-amine
CID 157619850
(4-Amino-2-ethylsulfinylpyrimidin-5-yl)-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159821197
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 160639674
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline
CID 160759855
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;methane;4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 161436009
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;methane;4-(4-methylpiperazin-1-yl)aniline
CID 161872241
2,4-Bis[4-[[4-amino-5-(4-fluorobenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-3-one
CID 174529289
[4-Amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-fluorophenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone
CID 69012383
(4-Amino-2-ethylsulfinylpyrimidin-5-yl)-(4-methylphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-methylphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 157071418
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone;ethyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate
CID 157217484
(4-Amino-2-ethylsulfanylpyrimidin-5-yl)-(4-fluorophenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-fluorophenyl)methanone
CID 157238037
(4-Amino-2-ethylsulfonylpyrimidin-5-yl)-(2,6-difluorophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(2,6-difluorophenyl)methanone;4-(4-methylpiperazin-1-yl)aniline
CID 157563352

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate?
The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate (CID 158019210) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate.
What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate?
The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate is CCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3F)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate?
The InChIKey is FFVXXXJGDKGUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3.C13H12FN3O3S.C8H16N2O2/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20;1-2-21(19,20)13-16-7-9(12(15)17-13)11(18)8-5-3-4-6-10(8)14;1-2-12-8(11)10-5-3-7(9)4-6-10/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24);3-7H,2H2,1H3,(H2,15,16,17);7H,2-6,9H2,1H3.
What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate?
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate has a molecular weight of 868.96 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-fluorophenyl)methanone;ethyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 158019210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).