tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate

C25H29Cl2N5O6 — CID 118295889

About tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate

tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate (PubChem CID 118295889) has the molecular formula C25H29Cl2N5O6 and a molecular weight of 566.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
• PubChem CID: 118295889
• Molecular Formula: C25H29Cl2N5O6
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.15
• IUPAC Name: tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3n(CCOC3CN(C(=O)OC(C)(C)C)C3)c2=O)c1Cl
• InChI: InChI=1S/C25H29Cl2N5O6/c1-25(2,3)38-24(34)31-11-14(12-31)37-7-6-32-21-13(10-29-23(28)30-21)8-15(22(32)33)18-19(26)16(35-4)9-17(36-5)20(18)27/h8-10,14H,6-7,11-12H2,1-5H3,(H2,28,29,30)
• InChIKey: SUVPYBDYKSCPLN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate (CID 118295889) is tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3n(CCOC3CN(C(=O)OC(C)(C)C)C3)c2=O)c1Cl.

What is the InChIKey of tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate?

The InChIKey is SUVPYBDYKSCPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O6/c1-25(2,3)38-24(34)31-11-14(12-31)37-7-6-32-21-13(10-29-23(28)30-21)8-15(22(32)33)18-19(26)16(35-4)9-17(36-5)20(18)27/h8-10,14H,6-7,11-12H2,1-5H3,(H2,28,29,30).

What are the key properties of tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate?

tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate has a molecular weight of 566.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate is sourced from PubChem (CID 118295889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).