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

C22H19FN6O — CID 46222129

IUPAC4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C22H19FN6O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyQNUPYQFTEKQWOL-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.36
Rot. Bonds3

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

4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46222129) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46222129
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIInChI=1S/C22H19FN6O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyQNUPYQFTEKQWOL-UHFFFAOYSA-N
XLogP3.36
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.36
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]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46222129) is 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-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]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QNUPYQFTEKQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-22(2)17-18(24)25-21(27-19(17)26-20(22)30)29-16-10-6-4-8-13(16)15(28-29)11-12-7-3-5-9-14(12)23/h3-10H,11H2,1-2H3,(H3,24,25,26,27,30).
What are the key properties of 4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 402.43 g/mol, XLogP of 3.36, 3 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]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46222129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).