3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C24H17Cl2F2N5O6 — CID 155222550

About 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222550) has the molecular formula C24H17Cl2F2N5O6 and a molecular weight of 580.33 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• PubChem CID: 155222550
• Molecular Formula: C24H17Cl2F2N5O6
• Molecular Weight: 580.33 g/mol
• Exact Mass: 579.05
• IUPAC Name: 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• SMILES: Cc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc3c(cc2Cl)OC(F)(F)O3)c(=O)n1C
• InChI: InChI=1S/C24H17Cl2F2N5O6/c1-9-30-22-19(23(37)32(9)2)12(10-3-11(21(29)36)20(35)14(26)4-10)7-33(22)8-18(34)31-15-6-17-16(5-13(15)25)38-24(27,28)39-17/h3-7,35H,8H2,1-2H3,(H2,29,36)(H,31,34)
• InChIKey: OHFLRLIUIUJTBW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 150.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The IUPAC name of 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222550) is 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

What is the SMILES notation for 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The canonical SMILES for 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is Cc1nc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc3c(cc2Cl)OC(F)(F)O3)c(=O)n1C.

What is the InChIKey of 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The InChIKey is OHFLRLIUIUJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F2N5O6/c1-9-30-22-19(23(37)32(9)2)12(10-3-11(21(29)36)20(35)14(26)4-10)7-33(22)8-18(34)31-15-6-17-16(5-13(15)25)38-24(27,28)39-17/h3-7,35H,8H2,1-2H3,(H2,29,36)(H,31,34).

What are the key properties of 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 580.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[7-[2-[(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).