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

C34H34F2N6O4 — CID 118348319

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCN5C)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N6O4/c1-34(33(44)40(2)15-16-41(34)3)21-10-12-22(13-11-21)37-31-29-26(38-30(39-31)28-24(35)7-6-8-25(28)36)19-42(32(29)43)18-20-9-14-23(45-4)17-27(20)46-5/h6-14,17H,15-16,18-19H2,1-5H3,(H,37,38,39)
InChIKeyVWUVAQNSNILATD-UHFFFAOYSA-N
MW628.68 g/mol
LogP4.96
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348319) has the molecular formula C34H34F2N6O4 and a molecular weight of 628.68 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118348319
Molecular FormulaC34H34F2N6O4
Molecular Weight628.68 g/mol
Exact Mass628.26
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCN5C)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N6O4/c1-34(33(44)40(2)15-16-41(34)3)21-10-12-22(13-11-21)37-31-29-26(38-30(39-31)28-24(35)7-6-8-25(28)36)19-42(32(29)43)18-20-9-14-23(45-4)17-27(20)46-5/h6-14,17H,15-16,18-19H2,1-5H3,(H,37,38,39)
InChIKeyVWUVAQNSNILATD-UHFFFAOYSA-N
XLogP4.96
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-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-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348319) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-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-(1,2,4-trimethyl-3-oxopiperazin-2-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-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCN5C)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is VWUVAQNSNILATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O4/c1-34(33(44)40(2)15-16-41(34)3)21-10-12-22(13-11-21)37-31-29-26(38-30(39-31)28-24(35)7-6-8-25(28)36)19-42(32(29)43)18-20-9-14-23(45-4)17-27(20)46-5/h6-14,17H,15-16,18-19H2,1-5H3,(H,37,38,39).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 628.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 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-(1,2,4-trimethyl-3-oxopiperazin-2-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).