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

C21H18FN7O — CID 71746637

IUPAC2-[1-[(2-fluorophenyl)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(Cc3ccccc3F)c2n1
InChIInChI=1S/C21H18FN7O/c1-11-23-8-13-16(18-24-9-14-17(26-18)27-20(30)21(14,2)3)28-29(19(13)25-11)10-12-6-4-5-7-15(12)22/h4-9H,10H2,1-3H3,(H,24,26,27,30)
InChIKeyMBKLBCXLSHOXAI-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.01
Rot. Bonds3

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

2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71746637) has the molecular formula C21H18FN7O and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID71746637
Molecular FormulaC21H18FN7O
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name2-[1-[(2-fluorophenyl)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(Cc3ccccc3F)c2n1
InChIInChI=1S/C21H18FN7O/c1-11-23-8-13-16(18-24-9-14-17(26-18)27-20(30)21(14,2)3)28-29(19(13)25-11)10-12-6-4-5-7-15(12)22/h4-9H,10H2,1-3H3,(H,24,26,27,30)
InChIKeyMBKLBCXLSHOXAI-UHFFFAOYSA-N
XLogP3.01
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71746637) is 2-[1-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(Cc3ccccc3F)c2n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MBKLBCXLSHOXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O/c1-11-23-8-13-16(18-24-9-14-17(26-18)27-20(30)21(14,2)3)28-29(19(13)25-11)10-12-6-4-5-7-15(12)22/h4-9H,10H2,1-3H3,(H,24,26,27,30).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-[(2-fluorophenyl)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 403.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)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 71746637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).