4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C26H24F3N7O — CID 146187718

About 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 146187718) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 146187718
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: N#Cc1cc2c(N)nc(OCc3ccnc(C(F)(F)F)c3)nc2n1Cc1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C26H24F3N7O/c27-26(28,29)22-11-19(7-8-32-22)16-37-25-33-23(31)21-12-20(13-30)36(24(21)34-25)15-18-5-3-17(4-6-18)14-35-9-1-2-10-35/h3-8,11-12H,1-2,9-10,14-16H2,(H2,31,33,34)
• InChIKey: DBUFGEFMCGCOQU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 146187718) is 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is N#Cc1cc2c(N)nc(OCc3ccnc(C(F)(F)F)c3)nc2n1Cc1ccc(CN2CCCC2)cc1.

What is the InChIKey of 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is DBUFGEFMCGCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c27-26(28,29)22-11-19(7-8-32-22)16-37-25-33-23(31)21-12-20(13-30)36(24(21)34-25)15-18-5-3-17(4-6-18)14-35-9-1-2-10-35/h3-8,11-12H,1-2,9-10,14-16H2,(H2,31,33,34).

What are the key properties of 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 507.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 146187718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).