5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile

C31H32FN7O — CID 170108542

About 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile

5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile (PubChem CID 170108542) has the molecular formula C31H32FN7O and a molecular weight of 537.64 g/mol. Its IUPAC name is 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
• PubChem CID: 170108542
• Molecular Formula: C31H32FN7O
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.27
• IUPAC Name: 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(c3cn(-c4ccc(F)cc4C(O)N(C)C)c4cncnc34)CC2)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C31H32FN7O/c1-19-21(4-6-27-24(19)13-23(14-33)36-27)16-38-10-8-20(9-11-38)26-17-39(29-15-34-18-35-30(26)29)28-7-5-22(32)12-25(28)31(40)37(2)3/h4-7,12-13,15,17-18,20,31,36,40H,8-11,16H2,1-3H3
• InChIKey: WWMTVPIZAHUXLD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile?

The IUPAC name of 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile (CID 170108542) is 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile?

The canonical SMILES for 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile is Cc1c(CN2CCC(c3cn(-c4ccc(F)cc4C(O)N(C)C)c4cncnc34)CC2)ccc2[nH]c(C#N)cc12.

What is the InChIKey of 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile?

The InChIKey is WWMTVPIZAHUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O/c1-19-21(4-6-27-24(19)13-23(14-33)36-27)16-38-10-8-20(9-11-38)26-17-39(29-15-34-18-35-30(26)29)28-7-5-22(32)12-25(28)31(40)37(2)3/h4-7,12-13,15,17-18,20,31,36,40H,8-11,16H2,1-3H3.

What are the key properties of 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile?

5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile has a molecular weight of 537.64 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[5-[2-[dimethylamino(hydroxy)methyl]-4-fluorophenyl]pyrrolo[3,2-d]pyrimidin-7-yl]piperidin-1-yl]methyl]-4-methyl-1H-indole-2-carbonitrile is sourced from PubChem (CID 170108542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).