2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide

C23H34N6O2 — CID 155682145

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682145) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155682145
• Molecular Formula: C23H34N6O2
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.27
• IUPAC Name: 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide
• SMILES: CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)O)c1
• InChI: InChI=1S/C23H34N6O2/c1-22(2,3)14-9-15(23(4,5)31)11-17(10-14)27-20-18(19(25)30)12-26-21(28-20)29-8-6-7-16(24)13-29/h9-12,16,31H,6-8,13,24H2,1-5H3,(H2,25,30)(H,26,27,28)/t16-/m0/s1
• InChIKey: WPYOQFZDZBKXDQ-INIZCTEOSA-N
• XLogP: 2.77
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide (CID 155682145) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)O)c1.

What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is WPYOQFZDZBKXDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-22(2,3)14-9-15(23(4,5)31)11-17(10-14)27-20-18(19(25)30)12-26-21(28-20)29-8-6-7-16(24)13-29/h9-12,16,31H,6-8,13,24H2,1-5H3,(H2,25,30)(H,26,27,28)/t16-/m0/s1.

What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide?

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-tert-butyl-5-(2-hydroxypropan-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).