N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

C28H31N5O5S — CID 59453256

About N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 59453256) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• PubChem CID: 59453256
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• SMILES: Cc1cc(Nc2ncnc3ccn(CCNC(=O)CS(C)(=O)=O)c23)ccc1Oc1cccc(OCC2CC2)c1
• InChI: InChI=1S/C28H31N5O5S/c1-19-14-21(8-9-25(19)38-23-5-3-4-22(15-23)37-16-20-6-7-20)32-28-27-24(30-18-31-28)10-12-33(27)13-11-29-26(34)17-39(2,35)36/h3-5,8-10,12,14-15,18,20H,6-7,11,13,16-17H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: ULYWIHZGMWYKEO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 59453256) is N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is Cc1cc(Nc2ncnc3ccn(CCNC(=O)CS(C)(=O)=O)c23)ccc1Oc1cccc(OCC2CC2)c1.

What is the InChIKey of N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The InChIKey is ULYWIHZGMWYKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-19-14-21(8-9-25(19)38-23-5-3-4-22(15-23)37-16-20-6-7-20)32-28-27-24(30-18-31-28)10-12-33(27)13-11-29-26(34)17-39(2,35)36/h3-5,8-10,12,14-15,18,20H,6-7,11,13,16-17H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 549.65 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[3-(cyclopropylmethoxy)phenoxy]-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 59453256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).