6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide

C28H39N7O2 — CID 118552589

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide (PubChem CID 118552589) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
• PubChem CID: 118552589
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N3CCCC3)ncn2)CC1
• InChI: InChI=1S/C28H39N7O2/c1-21(36)34-14-9-24(10-15-34)32-27-16-26(30-20-31-27)28(37)29-17-25(35-11-4-5-12-35)19-33-13-8-22-6-2-3-7-23(22)18-33/h2-3,6-7,16,20,24-25H,4-5,8-15,17-19H2,1H3,(H,29,37)(H,30,31,32)
• InChIKey: UHQGAJAKFNFSRH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide (CID 118552589) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)N3CCCC3)ncn2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide?

The InChIKey is UHQGAJAKFNFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-21(36)34-14-9-24(10-15-34)32-27-16-26(30-20-31-27)28(37)29-17-25(35-11-4-5-12-35)19-33-13-8-22-6-2-3-7-23(22)18-33/h2-3,6-7,16,20,24-25H,4-5,8-15,17-19H2,1H3,(H,29,37)(H,30,31,32).

What are the key properties of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide?

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide has a molecular weight of 505.67 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-1-ylpropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118552589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).