5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

C28H26F2N6O — CID 174222710

IUPAC5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cc(-c3ccc(=O)n(C)c3)c3c(cnn3C)c2n1
InChIInChI=1S/C28H26F2N6O/c1-15(18-6-5-7-23-19(18)10-11-28(23,29)30)32-27-21-12-20(17-8-9-24(37)35(3)14-17)26-22(13-31-36(26)4)25(21)33-16(2)34-27/h5-9,12-15H,10-11H2,1-4H3,(H,32,33,34)
InChIKeyGIBMZSZPLKPPSM-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.40
Rot. Bonds4

About 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 174222710) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID174222710
Molecular FormulaC28H26F2N6O
Molecular Weight500.55 g/mol
Exact Mass500.21
IUPAC Name5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cc(-c3ccc(=O)n(C)c3)c3c(cnn3C)c2n1
InChIInChI=1S/C28H26F2N6O/c1-15(18-6-5-7-23-19(18)10-11-28(23,29)30)32-27-21-12-20(17-8-9-24(37)35(3)14-17)26-22(13-31-36(26)4)25(21)33-16(2)34-27/h5-9,12-15H,10-11H2,1-4H3,(H,32,33,34)
InChIKeyGIBMZSZPLKPPSM-UHFFFAOYSA-N
XLogP5.40
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (CID 174222710) is 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is Cc1nc(NC(C)c2cccc3c2CCC3(F)F)c2cc(-c3ccc(=O)n(C)c3)c3c(cnn3C)c2n1.
What is the InChIKey of 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is GIBMZSZPLKPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-15(18-6-5-7-23-19(18)10-11-28(23,29)30)32-27-21-12-20(17-8-9-24(37)35(3)14-17)26-22(13-31-36(26)4)25(21)33-16(2)34-27/h5-9,12-15H,10-11H2,1-4H3,(H,32,33,34).
What are the key properties of 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 500.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 174222710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).