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

C21H16F2N6O — CID 66656135

IUPAC2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc21
InChIInChI=1S/C21H16F2N6O/c1-21(2)14-9-25-18(26-17(14)27-20(21)30)16-13-4-3-7-24-19(13)29(28-16)10-11-5-6-12(22)8-15(11)23/h3-9H,10H2,1-2H3,(H,25,26,27,30)
InChIKeySIYMRKFUWFPSBW-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.44
Rot. Bonds3

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

2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 66656135) has the molecular formula C21H16F2N6O and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID66656135
Molecular FormulaC21H16F2N6O
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc21
InChIInChI=1S/C21H16F2N6O/c1-21(2)14-9-25-18(26-17(14)27-20(21)30)16-13-4-3-7-24-19(13)29(28-16)10-11-5-6-12(22)8-15(11)23/h3-9H,10H2,1-2H3,(H,25,26,27,30)
InChIKeySIYMRKFUWFPSBW-UHFFFAOYSA-N
XLogP3.44
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 66656135) is 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)ncc21.
What is the InChIKey of 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SIYMRKFUWFPSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O/c1-21(2)14-9-25-18(26-17(14)27-20(21)30)16-13-4-3-7-24-19(13)29(28-16)10-11-5-6-12(22)8-15(11)23/h3-9H,10H2,1-2H3,(H,25,26,27,30).
What are the key properties of 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 406.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 66656135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).