tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate

C34H45FN8O3 — CID 170704384

About tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 170704384) has the molecular formula C34H45FN8O3 and a molecular weight of 632.79 g/mol. Its IUPAC name is tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
• PubChem CID: 170704384
• Molecular Formula: C34H45FN8O3
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.36
• IUPAC Name: tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
• SMILES: Cc1cc(N)nc(-c2ncc3c(N(C)CC4CN(C(=O)OC(C)(C)C)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C1CC1
• InChI: InChI=1S/C34H45FN8O3/c1-20-14-24(36)38-28(25(20)22-8-9-22)29-26(35)27-23(15-37-29)30(41(5)16-21-17-42(18-21)32(44)46-33(2,3)4)40-31(39-27)45-19-34-10-6-12-43(34)13-7-11-34/h14-15,21-22H,6-13,16-19H2,1-5H3,(H2,36,38)
• InChIKey: LCOGVNUYIRGNGI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate (CID 170704384) is tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is Cc1cc(N)nc(-c2ncc3c(N(C)CC4CN(C(=O)OC(C)(C)C)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C1CC1.

What is the InChIKey of tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

The InChIKey is LCOGVNUYIRGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN8O3/c1-20-14-24(36)38-28(25(20)22-8-9-22)29-26(35)27-23(15-37-29)30(41(5)16-21-17-42(18-21)32(44)46-33(2,3)4)40-31(39-27)45-19-34-10-6-12-43(34)13-7-11-34/h14-15,21-22H,6-13,16-19H2,1-5H3,(H2,36,38).

What are the key properties of tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 632.79 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[7-(6-amino-3-cyclopropyl-4-methyl-2-pyridinyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 170704384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).