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

C22H18F2N4O2 — CID 118347788

IUPAC2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)COC1
InChIInChI=1S/C22H18F2N4O2/c1-22(10-30-11-22)12-5-7-13(8-6-12)26-20-18-16(9-25-21(18)29)27-19(28-20)17-14(23)3-2-4-15(17)24/h2-8H,9-11H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyBJOFTMABSLHFOJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.70
Rot. Bonds4

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

2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347788) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347788
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)COC1
InChIInChI=1S/C22H18F2N4O2/c1-22(10-30-11-22)12-5-7-13(8-6-12)26-20-18-16(9-25-21(18)29)27-19(28-20)17-14(23)3-2-4-15(17)24/h2-8H,9-11H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyBJOFTMABSLHFOJ-UHFFFAOYSA-N
XLogP3.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347788) is 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CC1(c2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)COC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is BJOFTMABSLHFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-22(10-30-11-22)12-5-7-13(8-6-12)26-20-18-16(9-25-21(18)29)27-19(28-20)17-14(23)3-2-4-15(17)24/h2-8H,9-11H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 408.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(3-methyloxetan-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).