2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C34H33ClF2N6O4 — CID 130383448

About 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 130383448) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 130383448
• Molecular Formula: C34H33ClF2N6O4
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.22
• IUPAC Name: 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)ccc(CN5CCN(C)C(=O)C5(C)c5ccc(N)cc5)c4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H33ClF2N6O4/c1-34(21-7-9-22(38)10-8-21)33(45)41(2)13-14-43(34)17-20-6-12-24(36)27(29(20)37)31-39-25-18-42(32(44)28(25)30(35)40-31)16-19-5-11-23(46-3)15-26(19)47-4/h5-12,15H,13-14,16-18,38H2,1-4H3
• InChIKey: ZTJSCRYPPWGPRY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 130383448) is 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)ccc(CN5CCN(C)C(=O)C5(C)c5ccc(N)cc5)c4F)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is ZTJSCRYPPWGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-34(21-7-9-22(38)10-8-21)33(45)41(2)13-14-43(34)17-20-6-12-24(36)27(29(20)37)31-39-25-18-42(32(44)28(25)30(35)40-31)16-19-5-11-23(46-3)15-26(19)47-4/h5-12,15H,13-14,16-18,38H2,1-4H3.

What are the key properties of 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 663.13 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(4-aminophenyl)-2,4-dimethyl-3-oxopiperazin-1-yl]methyl]-2,6-difluorophenyl]-4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 130383448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).