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

C28H23FN6O — CID 67424796

IUPAC4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(-c5ccccc5)ccc43)nc(N)c21
InChIInChI=1S/C28H23FN6O/c1-28(2)23-24(30)31-27(33-25(23)32-26(28)36)35-22-13-12-17(16-8-4-3-5-9-16)14-19(22)21(34-35)15-18-10-6-7-11-20(18)29/h3-14H,15H2,1-2H3,(H3,30,31,32,33,36)
InChIKeyGXQHTWQCUULPPE-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.02
Rot. Bonds4

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

4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 67424796) has the molecular formula C28H23FN6O and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID67424796
Molecular FormulaC28H23FN6O
Molecular Weight478.53 g/mol
Exact Mass478.19
IUPAC Name4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(-c5ccccc5)ccc43)nc(N)c21
InChIInChI=1S/C28H23FN6O/c1-28(2)23-24(30)31-27(33-25(23)32-26(28)36)35-22-13-12-17(16-8-4-3-5-9-16)14-19(22)21(34-35)15-18-10-6-7-11-20(18)29/h3-14H,15H2,1-2H3,(H3,30,31,32,33,36)
InChIKeyGXQHTWQCUULPPE-UHFFFAOYSA-N
XLogP5.02
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 67424796) is 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-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]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(-c5ccccc5)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GXQHTWQCUULPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O/c1-28(2)23-24(30)31-27(33-25(23)32-26(28)36)35-22-13-12-17(16-8-4-3-5-9-16)14-19(22)21(34-35)15-18-10-6-7-11-20(18)29/h3-14H,15H2,1-2H3,(H3,30,31,32,33,36).
What are the key properties of 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 478.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-[(2-fluorophenyl)methyl]-5-phenylindazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 67424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).