N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine

C21H20F4N4O3S — CID 170568530

IUPACN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1nc(C2(F)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H20F4N4O3S/c1-32-20-17-14(9-15(29-20)21(25)5-7-33(30,31)8-6-21)19(28-11-27-17)26-10-12-3-2-4-13(16(12)22)18(23)24/h2-4,9,11,18H,5-8,10H2,1H3,(H,26,27,28)
InChIKeyOIVFTVKSFFMWHM-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.10
Rot. Bonds6

About N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine (PubChem CID 170568530) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
PubChem CID170568530
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1nc(C2(F)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H20F4N4O3S/c1-32-20-17-14(9-15(29-20)21(25)5-7-33(30,31)8-6-21)19(28-11-27-17)26-10-12-3-2-4-13(16(12)22)18(23)24/h2-4,9,11,18H,5-8,10H2,1H3,(H,26,27,28)
InChIKeyOIVFTVKSFFMWHM-UHFFFAOYSA-N
XLogP4.10
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 170568555
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
CID 170568581
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(1-methylidene-1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568542
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
CID 170323979
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
CID 175961562
1-[4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 176945693
N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918822

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine (CID 170568530) is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine is COc1nc(C2(F)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OIVFTVKSFFMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c1-32-20-17-14(9-15(29-20)21(25)5-7-33(30,31)8-6-21)19(28-11-27-17)26-10-12-3-2-4-13(16(12)22)18(23)24/h2-4,9,11,18H,5-8,10H2,1H3,(H,26,27,28).
What are the key properties of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine?
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 484.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170568530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).