1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine

C41H46N8O4 — CID 135349133

About 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine

1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine (PubChem CID 135349133) has the molecular formula C41H46N8O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine
• PubChem CID: 135349133
• Molecular Formula: C41H46N8O4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.36
• IUPAC Name: 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine
• SMILES: CCN1CCC(n2cc(Nc3cc4cc(-c5cnccc5C)nc(N(Cc5ccc(OC)cc5OC)Cc5ccc(OC)cc5OC)c4cn3)cn2)C1
• InChI: InChI=1S/C41H46N8O4/c1-7-47-15-13-32(26-47)49-25-31(20-44-49)45-40-17-30-16-37(35-21-42-14-12-27(35)2)46-41(36(30)22-43-40)48(23-28-8-10-33(50-3)18-38(28)52-5)24-29-9-11-34(51-4)19-39(29)53-6/h8-12,14,16-22,25,32H,7,13,15,23-24,26H2,1-6H3,(H,43,45)
• InChIKey: KPSDLWGSTBSGIW-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 111.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine?

The IUPAC name of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine (CID 135349133) is 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine.

What is the SMILES notation for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine?

The canonical SMILES for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine is CCN1CCC(n2cc(Nc3cc4cc(-c5cnccc5C)nc(N(Cc5ccc(OC)cc5OC)Cc5ccc(OC)cc5OC)c4cn3)cn2)C1.

What is the InChIKey of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine?

The InChIKey is KPSDLWGSTBSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O4/c1-7-47-15-13-32(26-47)49-25-31(20-44-49)45-40-17-30-16-37(35-21-42-14-12-27(35)2)46-41(36(30)22-43-40)48(23-28-8-10-33(50-3)18-38(28)52-5)24-29-9-11-34(51-4)19-39(29)53-6/h8-12,14,16-22,25,32H,7,13,15,23-24,26H2,1-6H3,(H,43,45).

What are the key properties of 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine?

1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine has a molecular weight of 714.87 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-bis[(2,4-dimethoxyphenyl)methyl]-6-N-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]-3-(4-methyl-3-pyridinyl)-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 135349133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).