2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide

C19H18ClN5O4S — CID 25216992

About 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide

2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 25216992) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 25216992
• Molecular Formula: C19H18ClN5O4S
• Molecular Weight: 447.90 g/mol
• Exact Mass: 447.08
• IUPAC Name: 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide
• SMILES: CNC(=O)CSc1nc(-c2cc(OCCO)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1
• InChI: InChI=1S/C19H18ClN5O4S/c1-22-15(27)9-30-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-14(29-4-3-26)13(28-2)6-12(11)20/h5-6,8,26H,3-4,9H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: BIJYMVNSXZDWPH-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 133.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.90
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide (CID 25216992) is 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nc(-c2cc(OCCO)c(OC)cc2Cl)c2c(C#N)c[nH]c2n1.

What is the InChIKey of 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?

The InChIKey is BIJYMVNSXZDWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c1-22-15(27)9-30-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-14(29-4-3-26)13(28-2)6-12(11)20/h5-6,8,26H,3-4,9H2,1-2H3,(H,22,27)(H,23,24,25).

What are the key properties of 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide?

2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 447.90 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-5-(2-hydroxyethoxy)-4-methoxyphenyl]-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 25216992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).