5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

C26H24F2N6O2 — CID 174222492

IUPAC5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1nc(NC(C)c2cccc(C(F)(F)CO)c2)c2cc(-c3ccc(=O)n(C)c3)c3[nH]ncc3c2n1
InChIInChI=1S/C26H24F2N6O2/c1-14(16-5-4-6-18(9-16)26(27,28)13-35)30-25-20-10-19(17-7-8-22(36)34(3)12-17)24-21(11-29-33-24)23(20)31-15(2)32-25/h4-12,14,35H,13H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyMAGJXUYAGAUUJN-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.44
Rot. Bonds6

About 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 174222492) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
PubChem CID174222492
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
SMILESCc1nc(NC(C)c2cccc(C(F)(F)CO)c2)c2cc(-c3ccc(=O)n(C)c3)c3[nH]ncc3c2n1
InChIInChI=1S/C26H24F2N6O2/c1-14(16-5-4-6-18(9-16)26(27,28)13-35)30-25-20-10-19(17-7-8-22(36)34(3)12-17)24-21(11-29-33-24)23(20)31-15(2)32-25/h4-12,14,35H,13H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyMAGJXUYAGAUUJN-UHFFFAOYSA-N
XLogP4.44
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 164917184
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222489
5-[5-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-8-methoxypyrazolo[1,5-a]quinazolin-7-yl]-1-methylpyridin-2-one
CID 174222470
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylideneamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 164917069
5-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-4,12-dimethyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-1-methylpyridin-2-one
CID 164544935
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
2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
CID 166541137
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
5-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]-1-methylpyridin-2-one
CID 158999904
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethanol
CID 164918150

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (CID 174222492) is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is Cc1nc(NC(C)c2cccc(C(F)(F)CO)c2)c2cc(-c3ccc(=O)n(C)c3)c3[nH]ncc3c2n1.
What is the InChIKey of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
The InChIKey is MAGJXUYAGAUUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-14(16-5-4-6-18(9-16)26(27,28)13-35)30-25-20-10-19(17-7-8-22(36)34(3)12-17)24-21(11-29-33-24)23(20)31-15(2)32-25/h4-12,14,35H,13H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 174222492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).