1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C29H22F3N7O2 — CID 69181845

About 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69181845) has the molecular formula C29H22F3N7O2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 69181845
• Molecular Formula: C29H22F3N7O2
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: O=c1c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)cc2n(Cc2ccncc2)c(=O)n1Cc1ccncc1
• InChI: InChI=1S/C29H22F3N7O2/c30-29(31,32)23-4-2-1-3-21(23)17-37-18-22(14-35-37)24-13-25-26(36-24)27(40)39(16-20-7-11-34-12-8-20)28(41)38(25)15-19-5-9-33-10-6-19/h1-14,18,36H,15-17H2
• InChIKey: QKSVLYHIRYMCCA-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69181845) is 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1c2[nH]c(-c3cnn(Cc4ccccc4C(F)(F)F)c3)cc2n(Cc2ccncc2)c(=O)n1Cc1ccncc1.

What is the InChIKey of 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is QKSVLYHIRYMCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O2/c30-29(31,32)23-4-2-1-3-21(23)17-37-18-22(14-35-37)24-13-25-26(36-24)27(40)39(16-20-7-11-34-12-8-20)28(41)38(25)15-19-5-9-33-10-6-19/h1-14,18,36H,15-17H2.

What are the key properties of 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 557.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69181845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).