4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C26H23FN6O3 — CID 129099359

IUPAC4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnc(NCC3COC3)nc2C1
InChIInChI=1S/C26H23FN6O3/c27-21-6-5-15(8-22-18-3-1-2-4-19(18)24(34)32-31-22)7-20(21)25(35)33-11-17-10-29-26(30-23(17)12-33)28-9-16-13-36-14-16/h1-7,10,16H,8-9,11-14H2,(H,32,34)(H,28,29,30)
InChIKeyBKYHOXZTYOSHAL-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.66
Rot. Bonds6

About 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129099359) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID129099359
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnc(NCC3COC3)nc2C1
InChIInChI=1S/C26H23FN6O3/c27-21-6-5-15(8-22-18-3-1-2-4-19(18)24(34)32-31-22)7-20(21)25(35)33-11-17-10-29-26(30-23(17)12-33)28-9-16-13-36-14-16/h1-7,10,16H,8-9,11-14H2,(H,32,34)(H,28,29,30)
InChIKeyBKYHOXZTYOSHAL-UHFFFAOYSA-N
XLogP2.66
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-[1-(cyclopropanecarbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683674
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[3-[2-(cyclopropylamino)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 129098897
4-[[3-(2-ethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76684088
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 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) is 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnc(NCC3COC3)nc2C1.
What is the InChIKey of 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is BKYHOXZTYOSHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c27-21-6-5-15(8-22-18-3-1-2-4-19(18)24(34)32-31-22)7-20(21)25(35)33-11-17-10-29-26(30-23(17)12-33)28-9-16-13-36-14-16/h1-7,10,16H,8-9,11-14H2,(H,32,34)(H,28,29,30).
What are the key properties of 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 486.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[2-(oxetan-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129099359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).