3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide

C22H22FN9O — CID 118873252

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide (PubChem CID 118873252) has the molecular formula C22H22FN9O and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide
• PubChem CID: 118873252
• Molecular Formula: C22H22FN9O
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.19
• IUPAC Name: 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide
• SMILES: CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(C#N)c3F)cnc2N)CC1
• InChI: InChI=1S/C22H22FN9O/c1-22(26)5-9-32(10-6-22)15-3-2-7-28-20(15)31-21(33)18-19(25)29-12-14(30-18)17-16(23)13(11-24)4-8-27-17/h2-4,7-8,12H,5-6,9-10,26H2,1H3,(H2,25,29)(H,28,31,33)
• InChIKey: BBBHEOUFBLBBFQ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 159.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide (CID 118873252) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(C#N)c3F)cnc2N)CC1.

What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide?

The InChIKey is BBBHEOUFBLBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O/c1-22(26)5-9-32(10-6-22)15-3-2-7-28-20(15)31-21(33)18-19(25)29-12-14(30-18)17-16(23)13(11-24)4-8-27-17/h2-4,7-8,12H,5-6,9-10,26H2,1H3,(H2,25,29)(H,28,31,33).

What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide?

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(4-cyano-3-fluoro-2-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).