9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

C25H27F3N6O2 — CID 54582373

About 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (PubChem CID 54582373) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
• PubChem CID: 54582373
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
• SMILES: CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
• InChI: InChI=1S/C25H27F3N6O2/c1-33-9-7-14(8-10-33)15-4-6-20(36-25(26,27)28)19(11-15)31-24-30-12-16-3-5-17-18(23(29)35)13-34(2)22(17)21(16)32-24/h4,6,11-14H,3,5,7-10H2,1-2H3,(H2,29,35)(H,30,31,32)
• InChIKey: UPGSUYGNMGTTGT-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?

The IUPAC name of 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (CID 54582373) is 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.

What is the SMILES notation for 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?

The canonical SMILES for 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1.

What is the InChIKey of 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?

The InChIKey is UPGSUYGNMGTTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-33-9-7-14(8-10-33)15-4-6-20(36-25(26,27)28)19(11-15)31-24-30-12-16-3-5-17-18(23(29)35)13-34(2)22(17)21(16)32-24/h4,6,11-14H,3,5,7-10H2,1-2H3,(H2,29,35)(H,30,31,32).

What are the key properties of 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?

9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-2-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is sourced from PubChem (CID 54582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).