(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

C42H54F2N10O10S — CID 157217484

IUPAC(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
SMILESCCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1
InChIInChI=1S/C20H24FN5O4.C14H14FN3O4S.C8H16N2O2/c1-3-30-20(28)26-8-6-13(7-9-26)24-19-23-11-15(18(22)25-19)17(27)14-10-12(21)4-5-16(14)29-2;1-3-23(20,21)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)22-2;1-2-12-8(11)10-5-3-7(9)4-6-10/h4-5,10-11,13H,3,6-9H2,1-2H3,(H3,22,23,24,25);4-7H,3H2,1-2H3,(H2,16,17,18);7H,2-6,9H2,1H3
InChIKeyASOZDGPQRLQXAY-UHFFFAOYSA-N
MW929.02 g/mol
LogP4.27
Rot. Bonds12

About (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

(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 (PubChem CID 157217484) has the molecular formula C42H54F2N10O10S and a molecular weight of 929.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157217484
Molecular FormulaC42H54F2N10O10S
Molecular Weight929.02 g/mol
Exact Mass928.37
IUPAC Name(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
SMILESCCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1
InChIInChI=1S/C20H24FN5O4.C14H14FN3O4S.C8H16N2O2/c1-3-30-20(28)26-8-6-13(7-9-26)24-19-23-11-15(18(22)25-19)17(27)14-10-12(21)4-5-16(14)29-2;1-3-23(20,21)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)22-2;1-2-12-8(11)10-5-3-7(9)4-6-10/h4-5,10-11,13H,3,6-9H2,1-2H3,(H3,22,23,24,25);4-7H,3H2,1-2H3,(H2,16,17,18);7H,2-6,9H2,1H3
InChIKeyASOZDGPQRLQXAY-UHFFFAOYSA-N
XLogP4.27
TPSA287.47 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.02
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)N1CCC(N)CC1.CCOC(=O)N1CCC(Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2cc(F)ccc2OC)c(N)n1.
What is the InChIKey of (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?
The InChIKey is ASOZDGPQRLQXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4.C14H14FN3O4S.C8H16N2O2/c1-3-30-20(28)26-8-6-13(7-9-26)24-19-23-11-15(18(22)25-19)17(27)14-10-12(21)4-5-16(14)29-2;1-3-23(20,21)14-17-7-10(13(16)18-14)12(19)9-6-8(15)4-5-11(9)22-2;1-2-12-8(11)10-5-3-7(9)4-6-10/h4-5,10-11,13H,3,6-9H2,1-2H3,(H3,22,23,24,25);4-7H,3H2,1-2H3,(H2,16,17,18);7H,2-6,9H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 929.02 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157217484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).