(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate

C46H64N10O10S — CID 160997585

About (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate (PubChem CID 160997585) has the molecular formula C46H64N10O10S and a molecular weight of 949.14 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
• PubChem CID: 160997585
• Molecular Formula: C46H64N10O10S
• Molecular Weight: 949.14 g/mol
• Exact Mass: 948.45
• IUPAC Name: (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2OC)c(N)n1.COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N
• InChI: InChI=1S/C22H29N5O4.C14H15N3O4S.C10H20N2O2/c1-22(2,3)31-21(29)27-11-9-14(10-12-27)25-20-24-13-16(19(23)26-20)18(28)15-7-5-6-8-17(15)30-4;1-3-22(19,20)14-16-8-10(13(15)17-14)12(18)9-6-4-5-7-11(9)21-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h5-8,13-14H,9-12H2,1-4H3,(H3,23,24,25,26);4-8H,3H2,1-2H3,(H2,15,16,17);8H,4-7,11H2,1-3H3
• InChIKey: TVLJCBSWXPFIPC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 287.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate (CID 160997585) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate.

What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2OC)c(N)n1.COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N.

What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

The InChIKey is TVLJCBSWXPFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4.C14H15N3O4S.C10H20N2O2/c1-22(2,3)31-21(29)27-11-9-14(10-12-27)25-20-24-13-16(19(23)26-20)18(28)15-7-5-6-8-17(15)30-4;1-3-22(19,20)14-16-8-10(13(15)17-14)12(18)9-6-4-5-7-11(9)21-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h5-8,13-14H,9-12H2,1-4H3,(H3,23,24,25,26);4-8H,3H2,1-2H3,(H2,15,16,17);8H,4-7,11H2,1-3H3.

What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate?

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate has a molecular weight of 949.14 g/mol, XLogP of 5.55, 10 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)-(2-methoxyphenyl)methanone;tert-butyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 160997585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).