3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C25H35F3N6O2 — CID 169102809

About 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 169102809) has the molecular formula C25H35F3N6O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 169102809
• Molecular Formula: C25H35F3N6O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.28
• IUPAC Name: 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: CC(C)NCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
• InChI: InChI=1S/C25H35F3N6O2/c1-16(2)29-9-5-10-30-22-20(25(26,27)28)14-31-23(33-22)32-19-7-6-18-15-34(11-8-17(18)12-19)21(35)13-24(3,4)36/h6-7,12,14,16,29,36H,5,8-11,13,15H2,1-4H3,(H2,30,31,32,33)
• InChIKey: NZRXFCGHSUQQOY-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 169102809) is 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

What is the SMILES notation for 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The canonical SMILES for 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CC(C)NCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F.

What is the InChIKey of 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The InChIKey is NZRXFCGHSUQQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O2/c1-16(2)29-9-5-10-30-22-20(25(26,27)28)14-31-23(33-22)32-19-7-6-18-15-34(11-8-17(18)12-19)21(35)13-24(3,4)36/h6-7,12,14,16,29,36H,5,8-11,13,15H2,1-4H3,(H2,30,31,32,33).

What are the key properties of 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 508.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-methyl-1-[6-[[4-[3-(propan-2-ylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 169102809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).