N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

C24H36ClFN6O — CID 176939410

About N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 176939410) has the molecular formula C24H36ClFN6O and a molecular weight of 479.04 g/mol. Its IUPAC name is N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
• PubChem CID: 176939410
• Molecular Formula: C24H36ClFN6O
• Molecular Weight: 479.04 g/mol
• Exact Mass: 478.26
• IUPAC Name: N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
• SMILES: CCc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(NCCNCCC(C)C)c12
• InChI: InChI=1S/C24H36ClFN6O/c1-4-17-18-20(19(26)21(25)29-17)30-23(31-22(18)28-12-11-27-10-7-16(2)3)33-15-24-8-5-13-32(24)14-6-9-24/h16,27H,4-15H2,1-3H3,(H,28,30,31)
• InChIKey: NBMZEAKRGRNHTH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.04
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The IUPAC name of N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (CID 176939410) is N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.

What is the SMILES notation for N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The canonical SMILES for N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is CCc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(NCCNCCC(C)C)c12.

What is the InChIKey of N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

The InChIKey is NBMZEAKRGRNHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClFN6O/c1-4-17-18-20(19(26)21(25)29-17)30-23(31-22(18)28-12-11-27-10-7-16(2)3)33-15-24-8-5-13-32(24)14-6-9-24/h16,27H,4-15H2,1-3H3,(H,28,30,31).

What are the key properties of N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?

N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 479.04 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-chloro-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 176939410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).