2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one

C33H35N5O5 — CID 129071486

About 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one

2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one (PubChem CID 129071486) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one
• PubChem CID: 129071486
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one
• SMILES: COc1ccc(CN2CCc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1
• InChI: InChI=1S/C33H35N5O5/c1-20-28-14-23(8-11-26(28)33(39)38(20)18-22-7-10-25(41-3)16-30(22)43-5)36-31-27-12-13-37(32(27)35-19-34-31)17-21-6-9-24(40-2)15-29(21)42-4/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H,34,35,36)
• InChIKey: YDODMSLQWPEVGB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one (CID 129071486) is 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one is COc1ccc(CN2CCc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one?

The InChIKey is YDODMSLQWPEVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-20-28-14-23(8-11-26(28)33(39)38(20)18-22-7-10-25(41-3)16-30(22)43-5)36-31-27-12-13-37(32(27)35-19-34-31)17-21-6-9-24(40-2)15-29(21)42-4/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H,34,35,36).

What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one?

2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one has a molecular weight of 581.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-5-[[7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one is sourced from PubChem (CID 129071486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).