5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate

C55H68BrN15O4 — CID 159626021

About 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate

5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate (PubChem CID 159626021) has the molecular formula C55H68BrN15O4 and a molecular weight of 1083.15 g/mol. Its IUPAC name is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
• PubChem CID: 159626021
• Molecular Formula: C55H68BrN15O4
• Molecular Weight: 1083.15 g/mol
• Exact Mass: 1081.48
• IUPAC Name: 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate
• SMILES: C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3ncncc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3ncncc23)C1.N#Cc1ccc(Br)c2cncnc12
• InChI: InChI=1S/C20H25N5O2.C15H17N5.C11H22N2O2.C9H4BrN3/c1-13-7-15(24-19(26)27-20(2,3)4)11-25(10-13)17-6-5-14(8-21)18-16(17)9-22-12-23-18;1-10-4-12(17)8-20(7-10)14-3-2-11(5-16)15-13(14)6-18-9-19-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;10-8-2-1-6(3-11)9-7(8)4-12-5-13-9/h5-6,9,12-13,15H,7,10-11H2,1-4H3,(H,24,26);2-3,6,9-10,12H,4,7-8,17H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-2,4-5H/t13-,15+;10-,12+;8-,9+;/m000./s1
• InChIKey: MOMQIGXTXAOQAV-KTFBSVJKSA-N
• XLogP: 8.69
• TPSA: 269.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.15
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?

The IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate (CID 159626021) is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate.

What is the SMILES notation for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?

The canonical SMILES for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate is C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3ncncc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3ncncc23)C1.N#Cc1ccc(Br)c2cncnc12.

What is the InChIKey of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?

The InChIKey is MOMQIGXTXAOQAV-KTFBSVJKSA-N. The full InChI is InChI=1S/C20H25N5O2.C15H17N5.C11H22N2O2.C9H4BrN3/c1-13-7-15(24-19(26)27-20(2,3)4)11-25(10-13)17-6-5-14(8-21)18-16(17)9-22-12-23-18;1-10-4-12(17)8-20(7-10)14-3-2-11(5-16)15-13(14)6-18-9-19-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;10-8-2-1-6(3-11)9-7(8)4-12-5-13-9/h5-6,9,12-13,15H,7,10-11H2,1-4H3,(H,24,26);2-3,6,9-10,12H,4,7-8,17H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-2,4-5H/t13-,15+;10-,12+;8-,9+;/m000./s1.

What are the key properties of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate?

5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 1083.15 g/mol, XLogP of 8.69, 4 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinazoline-8-carbonitrile;5-bromoquinazoline-8-carbonitrile;tert-butyl N-[(3R,5S)-1-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 159626021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).