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

C25H24F2N6O2 — CID 118341437

IUPAC2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1
InChIInChI=1S/C25H24F2N6O2/c1-32-9-11-33(12-10-32)20(34)13-15-5-7-16(8-6-15)29-24-22-19(14-28-25(22)35)30-23(31-24)21-17(26)3-2-4-18(21)27/h2-8H,9-14H2,1H3,(H,28,35)(H,29,30,31)
InChIKeyBOWWMYAPYXYIJF-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.73
Rot. Bonds5

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

2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118341437) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118341437
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCN1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1
InChIInChI=1S/C25H24F2N6O2/c1-32-9-11-33(12-10-32)20(34)13-15-5-7-16(8-6-15)29-24-22-19(14-28-25(22)35)30-23(31-24)21-17(26)3-2-4-18(21)27/h2-8H,9-14H2,1H3,(H,28,35)(H,29,30,31)
InChIKeyBOWWMYAPYXYIJF-UHFFFAOYSA-N
XLogP2.73
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118341437) is 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CN1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is BOWWMYAPYXYIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-32-9-11-33(12-10-32)20(34)13-15-5-7-16(8-6-15)29-24-22-19(14-28-25(22)35)30-23(31-24)21-17(26)3-2-4-18(21)27/h2-8H,9-14H2,1H3,(H,28,35)(H,29,30,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 478.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118341437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).