tert-butyl 8-[6-chloro-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

C33H36ClFN6O3 — CID 164523583

About tert-butyl 8-[6-chloro-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-chloro-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 164523583) has the molecular formula C33H36ClFN6O3 and a molecular weight of 619.14 g/mol. Its IUPAC name is tert-butyl 8-[6-chloro-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-chloro-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: 164523583
• Molecular Formula: C33H36ClFN6O3
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.25
• IUPAC Name: tert-butyl 8-[6-chloro-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(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C33H36ClFN6O3/c1-18(2)26-28(19(3)13-14-36-26)41-29-23(15-24(34)27(37-29)22-9-7-8-10-25(22)35)30(38-31(41)42)40-20-11-12-21(40)17-39(16-20)32(43)44-33(4,5)6/h7-10,13-15,18,20-21H,11-12,16-17H2,1-6H3
• InChIKey: DTBRSJIMABVWNZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-chloro-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-chloro-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 164523583) is tert-butyl 8-[6-chloro-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-chloro-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-chloro-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(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of tert-butyl 8-[6-chloro-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 DTBRSJIMABVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O3/c1-18(2)26-28(19(3)13-14-36-26)41-29-23(15-24(34)27(37-29)22-9-7-8-10-25(22)35)30(38-31(41)42)40-20-11-12-21(40)17-39(16-20)32(43)44-33(4,5)6/h7-10,13-15,18,20-21H,11-12,16-17H2,1-6H3.

What are the key properties of tert-butyl 8-[6-chloro-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-chloro-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 619.14 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-chloro-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 164523583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).