tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C34H36FN7O3 — CID 164523560

About tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164523560) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 164523560
• Molecular Formula: C34H36FN7O3
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.29
• IUPAC Name: tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2cc(C#N)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C34H36FN7O3/c1-19(2)27-29(20(3)13-14-37-27)42-30-25(15-21(16-36)28(38-30)24-9-7-8-10-26(24)35)31(39-32(42)43)41-22-11-12-23(41)18-40(17-22)33(44)45-34(4,5)6/h7-10,13-15,19,22-23H,11-12,17-18H2,1-6H3
• InChIKey: AQUOIFBGCXJETC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164523560) is tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C3CCC2CN(C(=O)OC(C)(C)C)C3)c2cc(C#N)c(-c3ccccc3F)nc21.

What is the InChIKey of tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is AQUOIFBGCXJETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-19(2)27-29(20(3)13-14-37-27)42-30-25(15-21(16-36)28(38-30)24-9-7-8-10-26(24)35)31(39-32(42)43)41-22-11-12-23(41)18-40(17-22)33(44)45-34(4,5)6/h7-10,13-15,19,22-23H,11-12,17-18H2,1-6H3.

What are the key properties of tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 609.71 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164523560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).