4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane

C43H52F2N6O7 — CID 144913211

IUPAC4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane
SMILESC=C(/C=C(\C)OC)OC.CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N6O5.C7H12O2.C2H6/c1-45-24-11-8-22(28(18-24)46-2)19-42-20-27-30(34(42)44)32(40-31(39-27)29-25(35)4-3-5-26(29)36)38-23-9-6-21(7-10-23)33(43)37-12-13-41-14-16-47-17-15-41;1-6(8-3)5-7(2)9-4;1-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,37,43)(H,38,39,40);5H,1H2,2-4H3;1-2H3/b;7-5+;
InChIKeyQTDBEELIYAUQHQ-QVSSGMAGSA-N
MW802.92 g/mol
LogP7.12
Rot. Bonds14

About 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane

4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane (PubChem CID 144913211) has the molecular formula C43H52F2N6O7 and a molecular weight of 802.92 g/mol. Its IUPAC name is 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane.

Molecular Properties

Compound Name4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane
PubChem CID144913211
Molecular FormulaC43H52F2N6O7
Molecular Weight802.92 g/mol
Exact Mass802.39
IUPAC Name4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane
SMILESC=C(/C=C(\C)OC)OC.CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C34H34F2N6O5.C7H12O2.C2H6/c1-45-24-11-8-22(28(18-24)46-2)19-42-20-27-30(34(42)44)32(40-31(39-27)29-25(35)4-3-5-26(29)36)38-23-9-6-21(7-10-23)33(43)37-12-13-41-14-16-47-17-15-41;1-6(8-3)5-7(2)9-4;1-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,37,43)(H,38,39,40);5H,1H2,2-4H3;1-2H3/b;7-5+;
InChIKeyQTDBEELIYAUQHQ-QVSSGMAGSA-N
XLogP7.12
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;formaldehyde
CID 144913404
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348222
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122526103
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118395227
4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59186275
4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59199086
4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 145146734
2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 137022467

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane?
The IUPAC name of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane (CID 144913211) is 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane.
What is the SMILES notation for 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane?
The canonical SMILES for 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane is C=C(/C=C(\C)OC)OC.CC.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane?
The InChIKey is QTDBEELIYAUQHQ-QVSSGMAGSA-N. The full InChI is InChI=1S/C34H34F2N6O5.C7H12O2.C2H6/c1-45-24-11-8-22(28(18-24)46-2)19-42-20-27-30(34(42)44)32(40-31(39-27)29-25(35)4-3-5-26(29)36)38-23-9-6-21(7-10-23)33(43)37-12-13-41-14-16-47-17-15-41;1-6(8-3)5-7(2)9-4;1-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,37,43)(H,38,39,40);5H,1H2,2-4H3;1-2H3/b;7-5+;.
What are the key properties of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane?
4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane has a molecular weight of 802.92 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane is sourced from PubChem (CID 144913211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).