tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane

C29H41BrClFN6O3 — CID 169254937

About tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane

tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane (PubChem CID 169254937) has the molecular formula C29H41BrClFN6O3 and a molecular weight of 656.04 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane
• PubChem CID: 169254937
• Molecular Formula: C29H41BrClFN6O3
• Molecular Weight: 656.04 g/mol
• Exact Mass: 654.21
• IUPAC Name: tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane
• SMILES: C=CCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(OCC23CCCN2CCC3)nc2c(F)c(Cl)nc(Br)c12.CC
• InChI: InChI=1S/C27H35BrClFN6O3.C2H6/c1-5-8-17-15-34(25(37)39-26(2,3)4)13-14-36(17)23-18-20(19(30)22(29)32-21(18)28)31-24(33-23)38-16-27-9-6-11-35(27)12-7-10-27;1-2/h5,17H,1,6-16H2,2-4H3;1-2H3
• InChIKey: HESYSMXKASXJAI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.04
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane (CID 169254937) is tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane is C=CCC1CN(C(=O)OC(C)(C)C)CCN1c1nc(OCC23CCCN2CCC3)nc2c(F)c(Cl)nc(Br)c12.CC.

What is the InChIKey of tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane?

The InChIKey is HESYSMXKASXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrClFN6O3.C2H6/c1-5-8-17-15-34(25(37)39-26(2,3)4)13-14-36(17)23-18-20(19(30)22(29)32-21(18)28)31-24(33-23)38-16-27-9-6-11-35(27)12-7-10-27;1-2/h5,17H,1,6-16H2,2-4H3;1-2H3.

What are the key properties of tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane?

tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane has a molecular weight of 656.04 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 169254937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).