2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate

C41H34F4N10O6 — CID 144913157

IUPAC2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
SMILESCC.COC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.O=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H15F2N5O3.C19H13F2N5O3.C2H6/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22;20-11-2-1-3-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-5-4-9(22-7-10)6-14(27)28;1-2/h2-6,8H,7,9H2,1H3,(H,24,29)(H,25,26,27);1-5,7H,6,8H2,(H,23,29)(H,27,28)(H,24,25,26);1-2H3
InChIKeyWAEAVTYELNEAEK-UHFFFAOYSA-N
MW838.78 g/mol
LogP5.98
Rot. Bonds10

About 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate

2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate (PubChem CID 144913157) has the molecular formula C41H34F4N10O6 and a molecular weight of 838.78 g/mol. Its IUPAC name is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
PubChem CID144913157
Molecular FormulaC41H34F4N10O6
Molecular Weight838.78 g/mol
Exact Mass838.26
IUPAC Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
SMILESCC.COC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.O=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H15F2N5O3.C19H13F2N5O3.C2H6/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22;20-11-2-1-3-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-5-4-9(22-7-10)6-14(27)28;1-2/h2-6,8H,7,9H2,1H3,(H,24,29)(H,25,26,27);1-5,7H,6,8H2,(H,23,29)(H,27,28)(H,24,25,26);1-2H3
InChIKeyWAEAVTYELNEAEK-UHFFFAOYSA-N
XLogP5.98
TPSA223.20 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.78
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate with MolForge

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Related Compounds

2-[4-[[2-(3,5-Difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341343
Methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]pyrimidin-2-yl]acetate
CID 118341358
2-[5-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid
CID 118348131
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide
CID 118348133
Methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate
CID 118348188
4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-[[5-1(3R)-3-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]-2-pyridyl]-amino]-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156153083
4-(8-fluoroimidazo [1,2-a]pyridin-3-yl)-7-[[5-[(3S)-3-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]-2-pyridyl]-amino]-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156162950
4-[1-(Difluorometh-yl)pyrrolo[2,3-b]pyridin-4-yl]-7-[[5-(4-hydroxy-1-piperidyl)-2-pyridyl]-amino]-2,3-dihxdropyrrolo [3,4-c]pyridin-1-one
CID 156163596
4-(5-Fluoro-1-methyl-pyrrolo[2,3-b]pyridin-4-yl)-7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino 1-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163871
7-((5-(4-hydroxy-4-methylpiperidin-1-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163194
7-((5-(4-hydroxy-piperidin-1-yl)pyridin-2-yl)amino)-4-(imidazo[1,2-c]pyrimidin-8-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163397
4-(1,2-dimethylpyrrolo [2,3-b]pyridin-4-yl)-7-[[5-[(3S)-3-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]-2-pyridyl]amino 1-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163598

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate?
The IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate (CID 144913157) is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate.
What is the SMILES notation for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate?
The canonical SMILES for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate is CC.COC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.O=C(O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate?
The InChIKey is WAEAVTYELNEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3.C19H13F2N5O3.C2H6/c1-30-15(28)7-10-5-6-11(8-23-10)25-19-17-14(9-24-20(17)29)26-18(27-19)16-12(21)3-2-4-13(16)22;20-11-2-1-3-12(21)15(11)17-25-13-8-23-19(29)16(13)18(26-17)24-10-5-4-9(22-7-10)6-14(27)28;1-2/h2-6,8H,7,9H2,1H3,(H,24,29)(H,25,26,27);1-5,7H,6,8H2,(H,23,29)(H,27,28)(H,24,25,26);1-2H3.
What are the key properties of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate?
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate has a molecular weight of 838.78 g/mol, XLogP of 5.98, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetic acid;ethane;methyl 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetate is sourced from PubChem (CID 144913157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).