N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine

C22H27N11O2S — CID 59548248

About N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine (PubChem CID 59548248) has the molecular formula C22H27N11O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine.

Molecular Properties

• Compound Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine
• PubChem CID: 59548248
• Molecular Formula: C22H27N11O2S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine
• SMILES: Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1
• InChI: InChI=1S/C22H27N11O2S/c1-14-27-20(30-22(23)28-14)17-8-15(12-32-4-6-33(7-5-32)36(3,34)35)10-24-19(17)29-16-9-18-21(25-11-16)31(2)13-26-18/h8-11,13H,4-7,12H2,1-3H3,(H,24,29)(H2,23,27,28,30)
• InChIKey: ILWJHHQNYYWKRY-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 160.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine?

The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine (CID 59548248) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine.

What is the SMILES notation for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine?

The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine is Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cnc3c(c2)ncn3C)n1.

What is the InChIKey of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine?

The InChIKey is ILWJHHQNYYWKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N11O2S/c1-14-27-20(30-22(23)28-14)17-8-15(12-32-4-6-33(7-5-32)36(3,34)35)10-24-19(17)29-16-9-18-21(25-11-16)31(2)13-26-18/h8-11,13H,4-7,12H2,1-3H3,(H,24,29)(H2,23,27,28,30).

What are the key properties of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine?

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine has a molecular weight of 509.60 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-amine is sourced from PubChem (CID 59548248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).