2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H28FN9 — CID 171551219

About 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551219) has the molecular formula C22H28FN9 and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171551219
• Molecular Formula: C22H28FN9
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.25
• IUPAC Name: 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C)C[C@H]5F)nc(N)c34)nc2n1C(C)C
• InChI: InChI=1S/C22H28FN9/c1-12(2)32-13(3)25-18-6-5-16(26-21(18)32)14-7-10-31-19(14)20(24)28-22(29-31)27-17-8-9-30(4)11-15(17)23/h5-7,10,12,15,17H,8-9,11H2,1-4H3,(H3,24,27,28,29)/t15-,17+/m1/s1
• InChIKey: JBLCSGYIZWJBQJ-WBVHZDCISA-N
• XLogP: 3.07
• TPSA: 102.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551219) is 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is Cc1nc2ccc(-c3ccn4nc(N[C@H]5CCN(C)C[C@H]5F)nc(N)c34)nc2n1C(C)C.

What is the InChIKey of 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is JBLCSGYIZWJBQJ-WBVHZDCISA-N. The full InChI is InChI=1S/C22H28FN9/c1-12(2)32-13(3)25-18-6-5-16(26-21(18)32)14-7-10-31-19(14)20(24)28-22(29-31)27-17-8-9-30(4)11-15(17)23/h5-7,10,12,15,17H,8-9,11H2,1-4H3,(H3,24,27,28,29)/t15-,17+/m1/s1.

What are the key properties of 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 437.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).