N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide

C27H19F3N8O — CID 169200056

About N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide

N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide (PubChem CID 169200056) has the molecular formula C27H19F3N8O and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
• PubChem CID: 169200056
• Molecular Formula: C27H19F3N8O
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
• SMILES: Cc1ccc(NC(=O)n2ccc3ccc(C(F)(F)F)cc32)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C27H19F3N8O/c1-15-4-7-18(36-26(39)38-10-8-16-5-6-17(11-21(16)38)27(28,29)30)12-20(15)37-24-19(3-2-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h2-14H,1H3,(H,31,37)(H,36,39)(H,32,33,34,35)
• InChIKey: IJSBVYHZCPFATK-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?

The IUPAC name of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide (CID 169200056) is N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?

The canonical SMILES for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide is Cc1ccc(NC(=O)n2ccc3ccc(C(F)(F)F)cc32)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?

The InChIKey is IJSBVYHZCPFATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O/c1-15-4-7-18(36-26(39)38-10-8-16-5-6-17(11-21(16)38)27(28,29)30)12-20(15)37-24-19(3-2-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h2-14H,1H3,(H,31,37)(H,36,39)(H,32,33,34,35).

What are the key properties of N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide?

N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 6.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide is sourced from PubChem (CID 169200056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).