4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile

C22H20F3N5O3S — CID 170568555

IUPAC4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
SMILESCOc1nc(C2(C#N)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H20F3N5O3S/c1-33-21-18-15(9-16(30-21)22(11-26)5-7-34(31,32)8-6-22)20(29-12-28-18)27-10-13-3-2-4-14(17(13)23)19(24)25/h2-4,9,12,19H,5-8,10H2,1H3,(H,27,28,29)
InChIKeyMPIFZCFEPIWOSH-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.69
Rot. Bonds6

About 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile

4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile (PubChem CID 170568555) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
PubChem CID170568555
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
SMILESCOc1nc(C2(C#N)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H20F3N5O3S/c1-33-21-18-15(9-16(30-21)22(11-26)5-7-34(31,32)8-6-22)20(29-12-28-18)27-10-13-3-2-4-14(17(13)23)19(24)25/h2-4,9,12,19H,5-8,10H2,1H3,(H,27,28,29)
InChIKeyMPIFZCFEPIWOSH-UHFFFAOYSA-N
XLogP3.69
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-fluoro-1,1-dioxothian-4-yl)-8-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 170568530
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
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
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
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
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-[(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
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919196
4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 163766625
1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919170
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
1-[4-[[3-(1-fluoroethyl)-2-methylphenyl]methylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 171502829

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The IUPAC name of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile (CID 170568555) is 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile.
What is the SMILES notation for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The canonical SMILES for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile is COc1nc(C2(C#N)CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
The InChIKey is MPIFZCFEPIWOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-33-21-18-15(9-16(30-21)22(11-26)5-7-34(31,32)8-6-22)20(29-12-28-18)27-10-13-3-2-4-14(17(13)23)19(24)25/h2-4,9,12,19H,5-8,10H2,1H3,(H,27,28,29).
What are the key properties of 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile?
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile has a molecular weight of 491.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile is sourced from PubChem (CID 170568555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).