2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C28H26N6O — CID 90135419

About 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 90135419) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 90135419
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(CNCc3ccccc3)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C28H26N6O/c1-34-24-12-13-31-27(35)23(24)15-25(34)26-22(18-32-28(29)33-26)11-10-19-8-5-9-21(14-19)17-30-16-20-6-3-2-4-7-20/h2-9,14-15,18,30H,12-13,16-17H2,1H3,(H,31,35)(H2,29,32,33)
• InChIKey: GGTXHSVGOOIWEV-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 90135419) is 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is Cn1c(-c2nc(N)ncc2C#Cc2cccc(CNCc3ccccc3)c2)cc2c1CCNC2=O.

What is the InChIKey of 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

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

What are the key properties of 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 462.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[2-[3-[(benzylamino)methyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90135419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).