tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate

C30H46ClFN6O3 — CID 169255162

About tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate

tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate (PubChem CID 169255162) has the molecular formula C30H46ClFN6O3 and a molecular weight of 593.19 g/mol. Its IUPAC name is tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate
• PubChem CID: 169255162
• Molecular Formula: C30H46ClFN6O3
• Molecular Weight: 593.19 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate
• SMILES: CCCCN(CCCCCCc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H46ClFN6O3/c1-5-6-16-37(28(39)41-29(2,3)4)17-10-8-7-9-13-21-22-24(23(32)25(31)34-21)35-27(36-26(22)33)40-20-30-14-11-18-38(30)19-12-15-30/h5-20H2,1-4H3,(H2,33,35,36)
• InChIKey: DTNYVHAGDFSJFJ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.19
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate?

The IUPAC name of tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate (CID 169255162) is tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate.

What is the SMILES notation for tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate?

The canonical SMILES for tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate is CCCCN(CCCCCCc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate?

The InChIKey is DTNYVHAGDFSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46ClFN6O3/c1-5-6-16-37(28(39)41-29(2,3)4)17-10-8-7-9-13-21-22-24(23(32)25(31)34-21)35-27(36-26(22)33)40-20-30-14-11-18-38(30)19-12-15-30/h5-20H2,1-4H3,(H2,33,35,36).

What are the key properties of tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate?

tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate has a molecular weight of 593.19 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate is sourced from PubChem (CID 169255162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).