N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine

C28H26N6O — CID 146273812

About N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine

N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine (PubChem CID 146273812) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
• PubChem CID: 146273812
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
• SMILES: Cc1ccc(CNc2cc(-c3c[nH]c4nccc(Oc5ccc6c(c5)CNCC6)c34)ccn2)nc1
• InChI: InChI=1S/C28H26N6O/c1-18-2-4-22(32-14-18)16-33-26-13-20(7-10-30-26)24-17-34-28-27(24)25(8-11-31-28)35-23-5-3-19-6-9-29-15-21(19)12-23/h2-5,7-8,10-14,17,29H,6,9,15-16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: FTCJUAXSKXXDTH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?

The IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine (CID 146273812) is N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine.

What is the SMILES notation for N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?

The canonical SMILES for N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine is Cc1ccc(CNc2cc(-c3c[nH]c4nccc(Oc5ccc6c(c5)CNCC6)c34)ccn2)nc1.

What is the InChIKey of N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?

The InChIKey is FTCJUAXSKXXDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-18-2-4-22(32-14-18)16-33-26-13-20(7-10-30-26)24-17-34-28-27(24)25(8-11-31-28)35-23-5-3-19-6-9-29-15-21(19)12-23/h2-5,7-8,10-14,17,29H,6,9,15-16H2,1H3,(H,30,33)(H,31,34).

What are the key properties of N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine?

N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine has a molecular weight of 462.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methyl-2-pyridinyl)methyl]-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine is sourced from PubChem (CID 146273812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).