2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C27H25N7O — CID 122317256

About 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide

2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 122317256) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 122317256
• Molecular Formula: C27H25N7O
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.21
• IUPAC Name: 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cc1nc(Nc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C27H25N7O/c1-18-29-25(16-26(30-18)33-24-9-5-6-14-28-24)31-20-10-12-21(13-11-20)32-27(35)15-19-17-34(2)23-8-4-3-7-22(19)23/h3-14,16-17H,15H2,1-2H3,(H,32,35)(H2,28,29,30,31,33)
• InChIKey: GTIMFUUYOOTANQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 122317256) is 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is Cc1nc(Nc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2)cc(Nc2ccccn2)n1.

What is the InChIKey of 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is GTIMFUUYOOTANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-18-29-25(16-26(30-18)33-24-9-5-6-14-28-24)31-20-10-12-21(13-11-20)32-27(35)15-19-17-34(2)23-8-4-3-7-22(19)23/h3-14,16-17H,15H2,1-2H3,(H,32,35)(H2,28,29,30,31,33).

What are the key properties of 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide?

2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 463.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylindol-3-yl)-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122317256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).