4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C35H36F3N5O — CID 168899671

About 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 168899671) has the molecular formula C35H36F3N5O and a molecular weight of 599.70 g/mol. Its IUPAC name is 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 168899671
• Molecular Formula: C35H36F3N5O
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.29
• IUPAC Name: 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: C=CC(=C)N1CCC(c2nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)CC1
• InChI: InChI=1S/C35H36F3N5O/c1-3-21(2)42-16-9-22(10-17-42)32-26-20-39-33(25-19-24(44)18-23-6-7-27(36)30(37)29(23)25)31(38)34(26)41-28(40-32)8-13-35-11-4-14-43(35)15-5-12-35/h3,6-7,18-20,22,44H,1-2,4-5,8-17H2
• InChIKey: HGYRFRUVADEVAK-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 168899671) is 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is C=CC(=C)N1CCC(c2nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)CC1.

What is the InChIKey of 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is HGYRFRUVADEVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O/c1-3-21(2)42-16-9-22(10-17-42)32-26-20-39-33(25-19-24(44)18-23-6-7-27(36)30(37)29(23)25)31(38)34(26)41-28(40-32)8-13-35-11-4-14-43(35)15-5-12-35/h3,6-7,18-20,22,44H,1-2,4-5,8-17H2.

What are the key properties of 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 599.70 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 168899671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).