N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine

C25H29N9O2S — CID 59548267

About N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine (PubChem CID 59548267) has the molecular formula C25H29N9O2S and a molecular weight of 519.64 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine.

Molecular Properties

• Compound Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine
• PubChem CID: 59548267
• Molecular Formula: C25H29N9O2S
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine
• SMILES: Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1
• InChI: InChI=1S/C25H29N9O2S/c1-16(33-9-11-34(12-10-33)37(3,35)36)19-13-21(24-29-17(2)30-25(26)32-24)23(28-15-19)31-20-7-6-18-5-4-8-27-22(18)14-20/h4-8,13-16H,9-12H2,1-3H3,(H,28,31)(H2,26,29,30,32)/t16-/m1/s1
• InChIKey: JTXJFBYWIRSPBS-MRXNPFEDSA-N
• XLogP: 2.75
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine?

The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine (CID 59548267) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine.

What is the SMILES notation for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine?

The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine is Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1.

What is the InChIKey of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine?

The InChIKey is JTXJFBYWIRSPBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29N9O2S/c1-16(33-9-11-34(12-10-33)37(3,35)36)19-13-21(24-29-17(2)30-25(26)32-24)23(28-15-19)31-20-7-6-18-5-4-8-27-22(18)14-20/h4-8,13-16H,9-12H2,1-3H3,(H,28,31)(H2,26,29,30,32)/t16-/m1/s1.

What are the key properties of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine?

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine has a molecular weight of 519.64 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine is sourced from PubChem (CID 59548267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).