tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate

C28H32N6O5 — CID 140782230

About tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 140782230) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 140782230
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
• SMILES: CNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(CCc3cccc(NC(=O)OC(C)(C)C)n3)c2n1
• InChI: InChI=1S/C28H32N6O5/c1-28(2,3)39-27(36)32-23-9-7-8-19(31-23)10-11-34-24-18(16-30-26(29-4)33-24)14-22(25(34)35)17-12-20(37-5)15-21(13-17)38-6/h7-9,12-16H,10-11H2,1-6H3,(H,29,30,33)(H,31,32,36)
• InChIKey: DXJKEPGNWDZVTA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 129.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate (CID 140782230) is tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate is CNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(=O)n(CCc3cccc(NC(=O)OC(C)(C)C)n3)c2n1.

What is the InChIKey of tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate?

The InChIKey is DXJKEPGNWDZVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-28(2,3)39-27(36)32-23-9-7-8-19(31-23)10-11-34-24-18(16-30-26(29-4)33-24)14-22(25(34)35)17-12-20(37-5)15-21(13-17)38-6/h7-9,12-16H,10-11H2,1-6H3,(H,29,30,33)(H,31,32,36).

What are the key properties of tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate?

tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 532.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140782230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).