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

C34H33F2N5O5 — CID 118347912

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347912) has the molecular formula C34H33F2N5O5 and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118347912
• Molecular Formula: C34H33F2N5O5
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)N(Cc3ccc(OC)cc3OC)C4)cc2)CCNC1=O
• InChI: InChI=1S/C34H33F2N5O5/c1-44-16-14-34(13-15-37-33(34)43)21-8-10-22(11-9-21)38-31-29-26(39-30(40-31)28-24(35)5-4-6-25(28)36)19-41(32(29)42)18-20-7-12-23(45-2)17-27(20)46-3/h4-12,17H,13-16,18-19H2,1-3H3,(H,37,43)(H,38,39,40)
• InChIKey: KJKWPKHTEKUPMV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118347912) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COCCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)N(Cc3ccc(OC)cc3OC)C4)cc2)CCNC1=O.

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

The InChIKey is KJKWPKHTEKUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O5/c1-44-16-14-34(13-15-37-33(34)43)21-8-10-22(11-9-21)38-31-29-26(39-30(40-31)28-24(35)5-4-6-25(28)36)19-41(32(29)42)18-20-7-12-23(45-2)17-27(20)46-3/h4-12,17H,13-16,18-19H2,1-3H3,(H,37,43)(H,38,39,40).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 629.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[3-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).