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

C34H34F2N4O3 — CID 118348163

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCC[C@@H](C)C5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N4O3/c1-20-6-4-7-22(16-20)21-10-13-24(14-11-21)37-33-31-28(38-32(39-33)30-26(35)8-5-9-27(30)36)19-40(34(31)41)18-23-12-15-25(42-2)17-29(23)43-3/h5,8-15,17,20,22H,4,6-7,16,18-19H2,1-3H3,(H,37,38,39)/t20-,22?/m1/s1
InChIKeyPUIXJTNRYLGFBR-PSDZMVHGSA-N
MW584.67 g/mol
LogP7.63
Rot. Bonds8

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348163) has the molecular formula C34H34F2N4O3 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118348163
Molecular FormulaC34H34F2N4O3
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCC[C@@H](C)C5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N4O3/c1-20-6-4-7-22(16-20)21-10-13-24(14-11-21)37-33-31-28(38-32(39-33)30-26(35)8-5-9-27(30)36)19-40(34(31)41)18-23-12-15-25(42-2)17-29(23)43-3/h5,8-15,17,20,22H,4,6-7,16,18-19H2,1-3H3,(H,37,38,39)/t20-,22?/m1/s1
InChIKeyPUIXJTNRYLGFBR-PSDZMVHGSA-N
XLogP7.63
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]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-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348163) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]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-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCC[C@@H](C)C5)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is PUIXJTNRYLGFBR-PSDZMVHGSA-N. The full InChI is InChI=1S/C34H34F2N4O3/c1-20-6-4-7-22(16-20)21-10-13-24(14-11-21)37-33-31-28(38-32(39-33)30-26(35)8-5-9-27(30)36)19-40(34(31)41)18-23-12-15-25(42-2)17-29(23)43-3/h5,8-15,17,20,22H,4,6-7,16,18-19H2,1-3H3,(H,37,38,39)/t20-,22?/m1/s1.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 584.67 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-3-methylcyclohexyl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).