2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone

C28H33F2N5O3 — CID 136634278

About 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone

2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone (PubChem CID 136634278) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone
• PubChem CID: 136634278
• Molecular Formula: C28H33F2N5O3
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone
• SMILES: COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(CC(=O)N5CCNCC5C)cc4)cc3N2)cc1OC
• InChI: InChI=1S/C28H33F2N5O3/c1-17-16-31-10-11-34(17)27(36)12-18-4-6-19(7-5-18)22-15-26-32-21(14-23(28(29)30)35(26)33-22)20-8-9-24(37-2)25(13-20)38-3/h4-9,13,15,17,21,23,28,31-32H,10-12,14,16H2,1-3H3
• InChIKey: KTBPKMYBVSRGGP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone (CID 136634278) is 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone is COc1ccc(C2CC(C(F)F)n3nc(-c4ccc(CC(=O)N5CCNCC5C)cc4)cc3N2)cc1OC.

What is the InChIKey of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone?

The InChIKey is KTBPKMYBVSRGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-17-16-31-10-11-34(17)27(36)12-18-4-6-19(7-5-18)22-15-26-32-21(14-23(28(29)30)35(26)33-22)20-8-9-24(37-2)25(13-20)38-3/h4-9,13,15,17,21,23,28,31-32H,10-12,14,16H2,1-3H3.

What are the key properties of 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone?

2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone has a molecular weight of 525.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-1-(2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 136634278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).