3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane

C34H45ClFN5O3 — CID 178017993

About 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane

3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane (PubChem CID 178017993) has the molecular formula C34H45ClFN5O3 and a molecular weight of 626.22 g/mol. Its IUPAC name is 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane.

Molecular Properties

• Compound Name: 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane
• PubChem CID: 178017993
• Molecular Formula: C34H45ClFN5O3
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.32
• IUPAC Name: 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane
• SMILES: CN(CCCC1CC(O)C1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc(Cl)c3)ncc12.COCC1CC1
• InChI: InChI=1S/C29H35ClFN5O2.C5H10O/c1-35(11-3-6-19-14-22(37)15-19)27-23-17-32-25(20-7-2-8-21(30)16-20)24(31)26(23)33-28(34-27)38-18-29-9-4-12-36(29)13-5-10-29;1-6-4-5-2-3-5/h2,7-8,16-17,19,22,37H,3-6,9-15,18H2,1H3;5H,2-4H2,1H3
• InChIKey: BXLLSTSVHURAEQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.22
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane?

The IUPAC name of 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane (CID 178017993) is 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane.

What is the SMILES notation for 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane?

The canonical SMILES for 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane is CN(CCCC1CC(O)C1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc(Cl)c3)ncc12.COCC1CC1.

What is the InChIKey of 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane?

The InChIKey is BXLLSTSVHURAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O2.C5H10O/c1-35(11-3-6-19-14-22(37)15-19)27-23-17-32-25(20-7-2-8-21(30)16-20)24(31)26(23)33-28(34-27)38-18-29-9-4-12-36(29)13-5-10-29;1-6-4-5-2-3-5/h2,7-8,16-17,19,22,37H,3-6,9-15,18H2,1H3;5H,2-4H2,1H3.

What are the key properties of 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane?

3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane has a molecular weight of 626.22 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7-(3-chlorophenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethylcyclopropane is sourced from PubChem (CID 178017993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).