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

C27H36F3N7O2 — CID 90245838

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide (PubChem CID 90245838) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide
• PubChem CID: 90245838
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)NC(C)C(F)(F)F)ncn2)CC1
• InChI: InChI=1S/C27H36F3N7O2/c1-18(27(28,29)30)34-23(16-36-10-7-20-5-3-4-6-21(20)15-36)14-31-26(39)24-13-25(33-17-32-24)35-22-8-11-37(12-9-22)19(2)38/h3-6,13,17-18,22-23,34H,7-12,14-16H2,1-2H3,(H,31,39)(H,32,33,35)
• InChIKey: SVZAFGPUACSQFT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	2.60
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide (CID 90245838) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]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-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide?

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

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

The InChIKey is SVZAFGPUACSQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-18(27(28,29)30)34-23(16-36-10-7-20-5-3-4-6-21(20)15-36)14-31-26(39)24-13-25(33-17-32-24)35-22-8-11-37(12-9-22)19(2)38/h3-6,13,17-18,22-23,34H,7-12,14-16H2,1-2H3,(H,31,39)(H,32,33,35).

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 2.60, 9 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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1,1-trifluoropropan-2-ylamino)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90245838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).