6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C26H36N6O3 — CID 118553858

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 118553858) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• PubChem CID: 118553858
• Molecular Formula: C26H36N6O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.28
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3(C)C)ncn2)CC1
• InChI: InChI=1S/C26H36N6O3/c1-18(33)31-11-9-20(10-12-31)30-24-14-23(28-17-29-24)25(35)27-15-21(34)16-32-13-8-19-6-4-5-7-22(19)26(32,2)3/h4-7,14,17,20-21,34H,8-13,15-16H2,1-3H3,(H,27,35)(H,28,29,30)/t21-/m0/s1
• InChIKey: YEQNPPDCVXCDTR-NRFANRHFSA-N
• XLogP: 1.78
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 118553858) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3(C)C)ncn2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

The InChIKey is YEQNPPDCVXCDTR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18(33)31-11-9-20(10-12-31)30-24-14-23(28-17-29-24)25(35)27-15-21(34)16-32-13-8-19-6-4-5-7-22(19)26(32,2)3/h4-7,14,17,20-21,34H,8-13,15-16H2,1-3H3,(H,27,35)(H,28,29,30)/t21-/m0/s1.

What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).