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

C28H30ClN5O5S — CID 131747645

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

tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 131747645) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
• PubChem CID: 131747645
• Molecular Formula: C28H30ClN5O5S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.17
• IUPAC Name: tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3n(CCc3cccc(NC(=O)OC(C)(C)C)n3)c2=O)c1
• InChI: InChI=1S/C28H30ClN5O5S/c1-28(2,3)39-27(36)32-22-9-7-8-17(31-22)10-11-34-24-16(15-30-26(33-24)40-6)12-20(25(34)35)19-13-18(37-4)14-21(38-5)23(19)29/h7-9,12-15H,10-11H2,1-6H3,(H,31,32,36)
• InChIKey: SJNGZFVDPMXKFG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate (CID 131747645) is tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3n(CCc3cccc(NC(=O)OC(C)(C)C)n3)c2=O)c1.

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

The InChIKey is SJNGZFVDPMXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c1-28(2,3)39-27(36)32-22-9-7-8-17(31-22)10-11-34-24-16(15-30-26(33-24)40-6)12-20(25(34)35)19-13-18(37-4)14-21(38-5)23(19)29/h7-9,12-15H,10-11H2,1-6H3,(H,31,32,36).

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

tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 584.10 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 131747645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).