N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

C27H31N7O — CID 146188249

About N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146188249) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 146188249
• Molecular Formula: C27H31N7O
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.26
• IUPAC Name: N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccnc4C3)n2)c1
• InChI: InChI=1S/C27H31N7O/c1-17-25(24-18(2)33-35-19(24)3)31-26(21-8-5-7-20(13-21)14-29-12-11-28-4)32-27(17)34-15-22-9-6-10-30-23(22)16-34/h5-10,13,28-29H,11-12,14-16H2,1-4H3
• InChIKey: LQQJLNLMFORADD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146188249) is N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccnc4C3)n2)c1.

What is the InChIKey of N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is LQQJLNLMFORADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-17-25(24-18(2)33-35-19(24)3)31-26(21-8-5-7-20(13-21)14-29-12-11-28-4)32-27(17)34-15-22-9-6-10-30-23(22)16-34/h5-10,13,28-29H,11-12,14-16H2,1-4H3.

What are the key properties of N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 469.59 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146188249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).