N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane

C24H29F3N4O3S — CID 170568581

IUPACN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
SMILESCC.COC1(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3c(C)n2)CCS(=O)(=O)CC1
InChIInChI=1S/C22H23F3N4O3S.C2H6/c1-13-19-16(10-17(29-13)22(32-2)6-8-33(30,31)9-7-22)21(28-12-27-19)26-11-14-4-3-5-15(18(14)23)20(24)25;1-2/h3-5,10,12,20H,6-9,11H2,1-2H3,(H,26,27,28);1-2H3
InChIKeyBZUOFLCRLNOVMI-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.10
Rot. Bonds6

About N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane

N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane (PubChem CID 170568581) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
PubChem CID170568581
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC NameN-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
SMILESCC.COC1(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3c(C)n2)CCS(=O)(=O)CC1
InChIInChI=1S/C22H23F3N4O3S.C2H6/c1-13-19-16(10-17(29-13)22(32-2)6-8-33(30,31)9-7-22)21(28-12-27-19)26-11-14-4-3-5-15(18(14)23)20(24)25;1-2/h3-5,10,12,20H,6-9,11H2,1-2H3,(H,26,27,28);1-2H3
InChIKeyBZUOFLCRLNOVMI-UHFFFAOYSA-N
XLogP5.10
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methoxypyrido[3,4-d]pyrimidin-6-yl]-1,1-dioxothiane-4-carbonitrile
CID 170568555
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568565
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
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
tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-methoxy-2-methylquinolin-6-yl]-3-fluoroazetidine-1-carboxylate
CID 167185260
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
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449
4-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2,7-dimethyl-8-oxopyrido[3,4-d]pyrimidin-6-yl]thiane-4-carbonitrile
CID 166546236
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2,7-dimethyl-6-piperidin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164918483
8-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-(2-methoxyethyl)-3,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 167311101

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane?
The IUPAC name of 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) is N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane?
The canonical SMILES for N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane is CC.COC1(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3c(C)n2)CCS(=O)(=O)CC1.
What is the InChIKey of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane?
The InChIKey is BZUOFLCRLNOVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S.C2H6/c1-13-19-16(10-17(29-13)22(32-2)6-8-33(30,31)9-7-22)21(28-12-27-19)26-11-14-4-3-5-15(18(14)23)20(24)25;1-2/h3-5,10,12,20H,6-9,11H2,1-2H3,(H,26,27,28);1-2H3.
What are the key properties of N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane?
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane has a molecular weight of 510.58 g/mol, XLogP of 5.10, 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-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 170568581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).