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

C29H31ClN4O6S — CID 131747643

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

tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate (PubChem CID 131747643) has the molecular formula C29H31ClN4O6S and a molecular weight of 599.11 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate
• PubChem CID: 131747643
• Molecular Formula: C29H31ClN4O6S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.17
• IUPAC Name: tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(S(C)=O)nc3n(CCc3cccc(NC(=O)OC(C)(C)C)c3)c2=O)c1
• InChI: InChI=1S/C29H31ClN4O6S/c1-29(2,3)40-28(36)32-19-9-7-8-17(12-19)10-11-34-25-18(16-31-27(33-25)41(6)37)13-22(26(34)35)21-14-20(38-4)15-23(39-5)24(21)30/h7-9,12-16H,10-11H2,1-6H3,(H,32,36)
• InChIKey: SNVXPWNYCAXGHB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate (CID 131747643) is tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate is COc1cc(OC)c(Cl)c(-c2cc3cnc(S(C)=O)nc3n(CCc3cccc(NC(=O)OC(C)(C)C)c3)c2=O)c1.

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

The InChIKey is SNVXPWNYCAXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6S/c1-29(2,3)40-28(36)32-19-9-7-8-17(12-19)10-11-34-25-18(16-31-27(33-25)41(6)37)13-22(26(34)35)21-14-20(38-4)15-23(39-5)24(21)30/h7-9,12-16H,10-11H2,1-6H3,(H,32,36).

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

tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate has a molecular weight of 599.11 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 131747643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).