2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane

C34H35F2N5O4 — CID 144913422

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane (PubChem CID 144913422) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
• PubChem CID: 144913422
• Molecular Formula: C34H35F2N5O4
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.27
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
• SMILES: CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(C)C5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C32H29F2N5O4.C2H6/c1-38-14-13-22(31(38)40)18-7-10-20(11-8-18)35-30-28-25(36-29(37-30)27-23(33)5-4-6-24(27)34)17-39(32(28)41)16-19-9-12-21(42-2)15-26(19)43-3;1-2/h4-12,15,22H,13-14,16-17H2,1-3H3,(H,35,36,37);1-2H3
• InChIKey: NXFGAWPKLURKRX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane (CID 144913422) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane is CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCN(C)C5=O)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?

The InChIKey is NXFGAWPKLURKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4.C2H6/c1-38-14-13-22(31(38)40)18-7-10-20(11-8-18)35-30-28-25(36-29(37-30)27-23(33)5-4-6-24(27)34)17-39(32(28)41)16-19-9-12-21(42-2)15-26(19)43-3;1-2/h4-12,15,22H,13-14,16-17H2,1-3H3,(H,35,36,37);1-2H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane has a molecular weight of 615.68 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane is sourced from PubChem (CID 144913422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).