2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H18F2N6O — CID 71621835

IUPAC2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C22H18F2N6O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23/h4-9H,10H2,1-3H3,(H,25,27,28,31)
InChIKeyLCHSXIVSEZCWOA-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.75
Rot. Bonds3

About 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71621835) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71621835
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C22H18F2N6O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23/h4-9H,10H2,1-3H3,(H,25,27,28,31)
InChIKeyLCHSXIVSEZCWOA-UHFFFAOYSA-N
XLogP3.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71621835) is 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc2c(cc1F)c(-c1ncc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.
What is the InChIKey of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LCHSXIVSEZCWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-11-16(24)8-13-17(19-25-9-14-18(27-19)28-21(31)22(14,2)3)29-30(20(13)26-11)10-12-6-4-5-7-15(12)23/h4-9H,10H2,1-3H3,(H,25,27,28,31).
What are the key properties of 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 420.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71621835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).