4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C26H24F4N6O2 — CID 118341344

IUPAC4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCN(CC(F)F)CC4)cc3)c21
InChIInChI=1S/C26H24F4N6O2/c27-17-2-1-3-18(28)22(17)24-33-19-13-31-26(38)23(19)25(34-24)32-16-6-4-15(5-7-16)12-21(37)36-10-8-35(9-11-36)14-20(29)30/h1-7,20H,8-14H2,(H,31,38)(H,32,33,34)
InChIKeyJRJOXBSULSBNJU-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.36
Rot. Bonds7

About 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341344) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341344
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
IUPAC Name4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCN(CC(F)F)CC4)cc3)c21
InChIInChI=1S/C26H24F4N6O2/c27-17-2-1-3-18(28)22(17)24-33-19-13-31-26(38)23(19)25(34-24)32-16-6-4-15(5-7-16)12-21(37)36-10-8-35(9-11-36)14-20(29)30/h1-7,20H,8-14H2,(H,31,38)(H,32,33,34)
InChIKeyJRJOXBSULSBNJU-UHFFFAOYSA-N
XLogP3.36
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

2-(2-aminopyrimidin-4-yl)-1-benzyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190899
2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
2-(2,6-Difluorophenyl)-4-[[5-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341404
2-[(4-Benzoyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine
CID 1100830
N-(2-methylpropyl)-2-[4-[(5-oxo-2-phenyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 72697151
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
CID 11408751
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
3-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 49857242

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341344) is 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCN(CC(F)F)CC4)cc3)c21.
What is the InChIKey of 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is JRJOXBSULSBNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c27-17-2-1-3-18(28)22(17)24-33-19-13-31-26(38)23(19)25(34-24)32-16-6-4-15(5-7-16)12-21(37)36-10-8-35(9-11-36)14-20(29)30/h1-7,20H,8-14H2,(H,31,38)(H,32,33,34).
What are the key properties of 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 528.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).