3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H21F3N6O2 — CID 137289721

About 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137289721) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137289721
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COc1ccc(Cc2nc3c(c(C4CC4)nn3[C@@H](C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1
• InChI: InChI=1S/C23H21F3N6O2/c1-12(14-5-8-17(28-10-14)23(24,25)26)32-21-19(20(31-32)13-3-4-13)22(33)30-18(29-21)9-15-6-7-16(34-2)11-27-15/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30,33)/t12-/m0/s1
• InChIKey: HPIZHEITUPKAOO-LBPRGKRZSA-N
• XLogP: 4.01
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137289721) is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cc2nc3c(c(C4CC4)nn3[C@@H](C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1.

What is the InChIKey of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is HPIZHEITUPKAOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-12(14-5-8-17(28-10-14)23(24,25)26)32-21-19(20(31-32)13-3-4-13)22(33)30-18(29-21)9-15-6-7-16(34-2)11-27-15/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30,33)/t12-/m0/s1.

What are the key properties of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 470.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137289721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).