N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine

C29H28N6 — CID 137034082

About N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine

N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine (PubChem CID 137034082) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine
• PubChem CID: 137034082
• Molecular Formula: C29H28N6
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.24
• IUPAC Name: N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine
• SMILES: C=C/C=C(/c1ccccn1)c1cc(-c2[nH]nc3ncc(-c4cccc(CN(C)C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C29H28N6/c1-5-9-23(26-12-6-7-13-30-26)24-16-27(32-19(24)2)28-25-15-22(17-31-29(25)34-33-28)21-11-8-10-20(14-21)18-35(3)4/h5-17,32H,1,18H2,2-4H3,(H,31,33,34)/b23-9+
• InChIKey: CDOIHKFJJZVEBL-NUGSKGIGSA-N
• XLogP: 6.00
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?

The IUPAC name of N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine (CID 137034082) is N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine.

What is the SMILES notation for N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?

The canonical SMILES for N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine is C=C/C=C(/c1ccccn1)c1cc(-c2[nH]nc3ncc(-c4cccc(CN(C)C)c4)cc23)[nH]c1C.

What is the InChIKey of N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?

The InChIKey is CDOIHKFJJZVEBL-NUGSKGIGSA-N. The full InChI is InChI=1S/C29H28N6/c1-5-9-23(26-12-6-7-13-30-26)24-16-27(32-19(24)2)28-25-15-22(17-31-29(25)34-33-28)21-11-8-10-20(14-21)18-35(3)4/h5-17,32H,1,18H2,2-4H3,(H,31,33,34)/b23-9+.

What are the key properties of N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?

N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine has a molecular weight of 460.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[3-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine is sourced from PubChem (CID 137034082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).