N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H29ClN6O — CID 21031515

About N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 21031515) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 21031515
• Molecular Formula: C26H29ClN6O
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.21
• IUPAC Name: N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: Cc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCC(C)CC5)c34)cc2Cl)n1
• InChI: InChI=1S/C26H29ClN6O/c1-18-8-11-32(12-9-18)15-20-10-13-33-25(20)26(28-17-29-33)31-21-6-7-24(23(27)14-21)34-16-22-5-3-4-19(2)30-22/h3-7,10,13-14,17-18H,8-9,11-12,15-16H2,1-2H3,(H,28,29,31)
• InChIKey: LQWRINZWMSONEX-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 21031515) is N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cccc(COc2ccc(Nc3ncnn4ccc(CN5CCC(C)CC5)c34)cc2Cl)n1.

What is the InChIKey of N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is LQWRINZWMSONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-18-8-11-32(12-9-18)15-20-10-13-33-25(20)26(28-17-29-33)31-21-6-7-24(23(27)14-21)34-16-22-5-3-4-19(2)30-22/h3-7,10,13-14,17-18H,8-9,11-12,15-16H2,1-2H3,(H,28,29,31).

What are the key properties of N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 477.01 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-5-[(4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 21031515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).