3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C27H22F3N7O2 — CID 154928990

About 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 154928990) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 154928990
• Molecular Formula: C27H22F3N7O2
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.18
• IUPAC Name: 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(c1ccc(C(F)(F)F)nc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(/C=C/c3ncccn3)nc21
• InChI: InChI=1S/C27H22F3N7O2/c1-17(19-8-9-21(33-14-19)27(28,29)30)37-25-24(20(36-37)16-39-15-18-6-3-2-4-7-18)26(38)35-23(34-25)11-10-22-31-12-5-13-32-22/h2-14,17H,15-16H2,1H3,(H,34,35,38)/b11-10+
• InChIKey: NZGAZJSFAOPQRQ-ZHACJKMWSA-N
• XLogP: 4.82
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 154928990) is 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1ccc(C(F)(F)F)nc1)n1nc(COCc2ccccc2)c2c(=O)[nH]c(/C=C/c3ncccn3)nc21.

What is the InChIKey of 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is NZGAZJSFAOPQRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-17(19-8-9-21(33-14-19)27(28,29)30)37-25-24(20(36-37)16-39-15-18-6-3-2-4-7-18)26(38)35-23(34-25)11-10-22-31-12-5-13-32-22/h2-14,17H,15-16H2,1H3,(H,34,35,38)/b11-10+.

What are the key properties of 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 533.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(phenylmethoxymethyl)-6-[(E)-2-pyrimidin-2-ylethenyl]-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 154928990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).