4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H19FN6O2 — CID 145046838

IUPAC4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3cc(Cc4ccccc4F)c(-c4ccon4)c3)nc(N)c21
InChIInChI=1S/C22H19FN6O2/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-10-13(9-12-5-3-4-6-15(12)23)14(11-29)16-7-8-31-28-16/h3-8,10-11H,9H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyZZQUJLANOUMIHT-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.46
Rot. Bonds4

About 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145046838) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID145046838
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3cc(Cc4ccccc4F)c(-c4ccon4)c3)nc(N)c21
InChIInChI=1S/C22H19FN6O2/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-10-13(9-12-5-3-4-6-15(12)23)14(11-29)16-7-8-31-28-16/h3-8,10-11H,9H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyZZQUJLANOUMIHT-UHFFFAOYSA-N
XLogP3.46
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118962295
4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 67424796
4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 134562375
4-amino-2-[3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223957
ethane;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 145046823
(Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
CID 145046860
4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5-methyl-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89438394
4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118962269
4-amino-2-[3-[(2,3-difluorophenyl)methyl]-6-fluoroimidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223955
ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118233407
4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223465
4-amino-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158070561

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145046838) is 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3cc(Cc4ccccc4F)c(-c4ccon4)c3)nc(N)c21.
What is the InChIKey of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZZQUJLANOUMIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-10-13(9-12-5-3-4-6-15(12)23)14(11-29)16-7-8-31-28-16/h3-8,10-11H,9H2,1-2H3,(H3,24,25,26,27,30).
What are the key properties of 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 418.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-[(2-fluorophenyl)methyl]-4-(1,2-oxazol-3-yl)pyrrol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145046838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).