N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine

C24H30F2N8O2S — CID 71113387

About N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine

N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine (PubChem CID 71113387) has the molecular formula C24H30F2N8O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine
• PubChem CID: 71113387
• Molecular Formula: C24H30F2N8O2S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine
• SMILES: CC1(CNc2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)cc3nccnc23)CNCCC1(F)F
• InChI: InChI=1S/C24H30F2N8O2S/c1-23(15-27-6-5-24(23,25)26)16-31-22-21-19(28-7-8-29-21)13-18(32-22)17-3-4-20(30-14-17)33-9-11-34(12-10-33)37(2,35)36/h3-4,7-8,13-14,27H,5-6,9-12,15-16H2,1-2H3,(H,31,32)
• InChIKey: CBANUHFUCQEKKD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine?

The IUPAC name of N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine (CID 71113387) is N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine.

What is the SMILES notation for N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine?

The canonical SMILES for N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine is CC1(CNc2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)cc3nccnc23)CNCCC1(F)F.

What is the InChIKey of N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine?

The InChIKey is CBANUHFUCQEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O2S/c1-23(15-27-6-5-24(23,25)26)16-31-22-21-19(28-7-8-29-21)13-18(32-22)17-3-4-20(30-14-17)33-9-11-34(12-10-33)37(2,35)36/h3-4,7-8,13-14,27H,5-6,9-12,15-16H2,1-2H3,(H,31,32).

What are the key properties of N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine?

N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 532.62 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,4-difluoro-3-methylpiperidin-3-yl)methyl]-7-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 71113387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).