N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

C29H33N5O4S — CID 16738137

About N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 16738137) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• PubChem CID: 16738137
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• SMILES: Cc1cc(Nc2ncnc3ccn(CCNC(=O)CS(C)(=O)=O)c23)ccc1Oc1cccc(/C=C/C(C)C)c1
• InChI: InChI=1S/C29H33N5O4S/c1-20(2)8-9-22-6-5-7-24(17-22)38-26-11-10-23(16-21(26)3)33-29-28-25(31-19-32-29)12-14-34(28)15-13-30-27(35)18-39(4,36)37/h5-12,14,16-17,19-20H,13,15,18H2,1-4H3,(H,30,35)(H,31,32,33)/b9-8+
• InChIKey: LTOYHOKRZBHYAT-CMDGGOBGSA-N
• XLogP: 5.11
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 16738137) is N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is Cc1cc(Nc2ncnc3ccn(CCNC(=O)CS(C)(=O)=O)c23)ccc1Oc1cccc(/C=C/C(C)C)c1.

What is the InChIKey of N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The InChIKey is LTOYHOKRZBHYAT-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-20(2)8-9-22-6-5-7-24(17-22)38-26-11-10-23(16-21(26)3)33-29-28-25(31-19-32-29)12-14-34(28)15-13-30-27(35)18-39(4,36)37/h5-12,14,16-17,19-20H,13,15,18H2,1-4H3,(H,30,35)(H,31,32,33)/b9-8+.

What are the key properties of N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 547.68 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 16738137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).