1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C27H28F2N8O2 — CID 56602672

About 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 56602672) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 56602672
• Molecular Formula: C27H28F2N8O2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(OC(F)F)cc3)CC4)cn2)CC1
• InChI: InChI=1S/C27H28F2N8O2/c1-16(38)36-11-9-20(10-12-36)37-15-19(14-31-37)32-27-30-13-18-5-8-22-23(24(18)33-27)25(35(2)34-22)17-3-6-21(7-4-17)39-26(28)29/h3-4,6-7,13-15,20,26H,5,8-12H2,1-2H3,(H,30,32,33)
• InChIKey: DVKCGYZMPSNIFZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 56602672) is 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccc(OC(F)F)cc3)CC4)cn2)CC1.

What is the InChIKey of 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

The InChIKey is DVKCGYZMPSNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-16(38)36-11-9-20(10-12-36)37-15-19(14-31-37)32-27-30-13-18-5-8-22-23(24(18)33-27)25(35(2)34-22)17-3-6-21(7-4-17)39-26(28)29/h3-4,6-7,13-15,20,26H,5,8-12H2,1-2H3,(H,30,32,33).

What are the key properties of 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?

1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 534.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[9-[4-(difluoromethoxy)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).