6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide

C27H38N8O2 — CID 123956845

About 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide (PubChem CID 123956845) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide
• PubChem CID: 123956845
• Molecular Formula: C27H38N8O2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.31
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3Cc4ccccc4C3)N3CCNCC3)ncn2)CC1
• InChI: InChI=1S/C27H38N8O2/c1-20(36)34-10-6-23(7-11-34)32-26-14-25(30-19-31-26)27(37)29-15-24(35-12-8-28-9-13-35)18-33-16-21-4-2-3-5-22(21)17-33/h2-5,14,19,23-24,28H,6-13,15-18H2,1H3,(H,29,37)(H,30,31,32)
• InChIKey: KJXLKWKCYCMWKY-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide (CID 123956845) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3Cc4ccccc4C3)N3CCNCC3)ncn2)CC1.

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

The InChIKey is KJXLKWKCYCMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-20(36)34-10-6-23(7-11-34)32-26-14-25(30-19-31-26)27(37)29-15-24(35-12-8-28-9-13-35)18-33-16-21-4-2-3-5-22(21)17-33/h2-5,14,19,23-24,28H,6-13,15-18H2,1H3,(H,29,37)(H,30,31,32).

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide has a molecular weight of 506.66 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(1,3-dihydroisoindol-2-yl)-2-piperazin-1-ylpropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123956845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).