N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C21H22N6 — CID 58692235

About N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 58692235) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 58692235
• Molecular Formula: C21H22N6
• Molecular Weight: 358.45 g/mol
• Exact Mass: 358.19
• IUPAC Name: N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• SMILES: CNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1
• InChI: InChI=1S/C21H22N6/c1-14-12-15(7-10-22-2)5-6-18(14)26-21-24-11-8-19(27-21)17-13-25-20-16(17)4-3-9-23-20/h3-6,8-9,11-13,22H,7,10H2,1-2H3,(H,23,25)(H,24,26,27)
• InChIKey: YTDVUCMKYYQRHR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.45
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 58692235) is N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is CNCCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)c(C)c1.

What is the InChIKey of N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is YTDVUCMKYYQRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-14-12-15(7-10-22-2)5-6-18(14)26-21-24-11-8-19(27-21)17-13-25-20-16(17)4-3-9-23-20/h3-6,8-9,11-13,22H,7,10H2,1-2H3,(H,23,25)(H,24,26,27).

What are the key properties of N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 358.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[2-(methylamino)ethyl]phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 58692235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).