5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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

C96H101ClN20O12 — CID 158285168

About 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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

5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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 158285168) has the molecular formula C96H101ClN20O12 and a molecular weight of 1762.44 g/mol. Its IUPAC name is 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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.

Molecular Properties

• Compound Name: 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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: 158285168
• Molecular Formula: C96H101ClN20O12
• Molecular Weight: 1762.44 g/mol
• Exact Mass: 1760.76
• IUPAC Name: 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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
• SMILES: CC1NC(=O)c2ccc(Nc3ncnc4c3CCN4)cc21.CC1NC(=O)c2ccc(Nc3ncnc4c3CCN4)cc21.COc1ccc(CN2C(=O)c3ccc(N)cc3C2C)c(OC)c1.COc1ccc(CN2CCc3c(Cl)ncnc32)c(OC)c1.COc1ccc(CN2CCc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1
• InChI: InChI=1S/C33H35N5O5.C18H20N2O3.C15H16ClN3O2.2C15H15N5O/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;1-11-16-8-13(19)5-7-15(16)18(21)20(11)10-12-4-6-14(22-2)9-17(12)23-3;1-20-11-4-3-10(13(7-11)21-2)8-19-6-5-12-14(16)17-9-18-15(12)19;2*1-8-12-6-9(2-3-10(12)15(21)19-8)20-14-11-4-5-16-13(11)17-7-18-14/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H,34,35,36);4-9,11H,10,19H2,1-3H3;3-4,7,9H,5-6,8H2,1-2H3;2*2-3,6-8H,4-5H2,1H3,(H,19,21)(H2,16,17,18,20)
• InChIKey: GKRPUYVZQSBPBZ-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 368.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.44
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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?

The IUPAC name of 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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 (CID 158285168) is 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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.

What is the SMILES notation for 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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?

The canonical SMILES for 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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 is CC1NC(=O)c2ccc(Nc3ncnc4c3CCN4)cc21.CC1NC(=O)c2ccc(Nc3ncnc4c3CCN4)cc21.COc1ccc(CN2C(=O)c3ccc(N)cc3C2C)c(OC)c1.COc1ccc(CN2CCc3c(Cl)ncnc32)c(OC)c1.COc1ccc(CN2CCc3c(Nc4ccc5c(c4)C(C)N(Cc4ccc(OC)cc4OC)C5=O)ncnc32)c(OC)c1.

What is the InChIKey of 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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?

The InChIKey is GKRPUYVZQSBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5.C18H20N2O3.C15H16ClN3O2.2C15H15N5O/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;1-11-16-8-13(19)5-7-15(16)18(21)20(11)10-12-4-6-14(22-2)9-17(12)23-3;1-20-11-4-3-10(13(7-11)21-2)8-19-6-5-12-14(16)17-9-18-15(12)19;2*1-8-12-6-9(2-3-10(12)15(21)19-8)20-14-11-4-5-16-13(11)17-7-18-14/h6-11,14-16,19-20H,12-13,17-18H2,1-5H3,(H,34,35,36);4-9,11H,10,19H2,1-3H3;3-4,7,9H,5-6,8H2,1-2H3;2*2-3,6-8H,4-5H2,1H3,(H,19,21)(H2,16,17,18,20).

What are the key properties of 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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?

5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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 1762.44 g/mol, XLogP of 15.23, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;4-chloro-7-[(2,4-dimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine;bis(5-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3-methyl-2,3-dihydroisoindol-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 is sourced from PubChem (CID 158285168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).