2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C35H40N8O — CID 164799012

About 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 164799012) has the molecular formula C35H40N8O and a molecular weight of 588.76 g/mol. Its IUPAC name is 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 164799012
• Molecular Formula: C35H40N8O
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.33
• IUPAC Name: 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4NCCNc4ncccc4C#N)C3)c12
• InChI: InChI=1S/C35H40N8O/c1-2-25-8-3-9-26-10-4-12-30(31(25)26)42-21-13-28-29(23-42)40-34(44-24-35-14-6-19-43(35)20-7-15-35)41-33(28)39-18-17-38-32-27(22-36)11-5-16-37-32/h3-5,8-12,16H,2,6-7,13-15,17-21,23-24H2,1H3,(H,37,38)(H,39,40,41)
• InChIKey: WPUSJTZAJIXQPG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The IUPAC name of 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 164799012) is 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4NCCNc4ncccc4C#N)C3)c12.

What is the InChIKey of 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

The InChIKey is WPUSJTZAJIXQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O/c1-2-25-8-3-9-26-10-4-12-30(31(25)26)42-21-13-28-29(23-42)40-34(44-24-35-14-6-19-43(35)20-7-15-35)41-33(28)39-18-17-38-32-27(22-36)11-5-16-37-32/h3-5,8-12,16H,2,6-7,13-15,17-21,23-24H2,1H3,(H,37,38)(H,39,40,41).

What are the key properties of 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?

2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 588.76 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164799012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).