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

C21H17F2N7O — CID 71746639

IUPAC2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(-c3ncc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C21H17F2N7O/c1-10-24-7-12-16(18-25-8-13-17(27-18)28-20(31)21(13,2)3)29-30(19(12)26-10)9-11-5-4-6-14(22)15(11)23/h4-8H,9H2,1-3H3,(H,25,27,28,31)
InChIKeyYYKWTDRHXYWAOK-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.15
Rot. Bonds3

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

2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71746639) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71746639
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ncc2c(-c3ncc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1
InChIInChI=1S/C21H17F2N7O/c1-10-24-7-12-16(18-25-8-13-17(27-18)28-20(31)21(13,2)3)29-30(19(12)26-10)9-11-5-4-6-14(22)15(11)23/h4-8H,9H2,1-3H3,(H,25,27,28,31)
InChIKeyYYKWTDRHXYWAOK-UHFFFAOYSA-N
XLogP3.15
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71746639) is 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ncc2c(-c3ncc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YYKWTDRHXYWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-10-24-7-12-16(18-25-8-13-17(27-18)28-20(31)21(13,2)3)29-30(19(12)26-10)9-11-5-4-6-14(22)15(11)23/h4-8H,9H2,1-3H3,(H,25,27,28,31).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 421.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71746639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).