4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C26H23FN6O2 — CID 129098897

IUPAC4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nc(NC2CC2)nc2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C26H23FN6O2/c1-14-20-12-33(13-23(20)30-26(28-14)29-16-7-8-16)25(35)19-10-15(6-9-21(19)27)11-22-17-4-2-3-5-18(17)24(34)32-31-22/h2-6,9-10,16H,7-8,11-13H2,1H3,(H,32,34)(H,28,29,30)
InChIKeyNPVOSLAWCWSOQG-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.48
Rot. Bonds5

About 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129098897) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID129098897
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1nc(NC2CC2)nc2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C26H23FN6O2/c1-14-20-12-33(13-23(20)30-26(28-14)29-16-7-8-16)25(35)19-10-15(6-9-21(19)27)11-22-17-4-2-3-5-18(17)24(34)32-31-22/h2-6,9-10,16H,7-8,11-13H2,1H3,(H,32,34)(H,28,29,30)
InChIKeyNPVOSLAWCWSOQG-UHFFFAOYSA-N
XLogP3.48
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[2-(oxolan-3-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099277
4-[[4-fluoro-3-[2-[[(1R,2S)-2-fluorocyclopropyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099335
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099520
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76684088
4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129099359
4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683674
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 129098897) is 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Cc1nc(NC2CC2)nc2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is NPVOSLAWCWSOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-14-20-12-33(13-23(20)30-26(28-14)29-16-7-8-16)25(35)19-10-15(6-9-21(19)27)11-22-17-4-2-3-5-18(17)24(34)32-31-22/h2-6,9-10,16H,7-8,11-13H2,1H3,(H,32,34)(H,28,29,30).
What are the key properties of 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 470.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129098897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).