N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine

C22H22F4N4 — CID 170063721

IUPACN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
SMILESC=C1C(F)=c2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2=CN1C1(C)CC1
InChIInChI=1S/C22H22F4N4/c1-12-17(23)19-15(11-30(12)21(3)8-9-21)20(29-13(2)28-19)27-10-14-6-5-7-16(18(14)24)22(4,25)26/h5-7,11H,1,8-10H2,2-4H3,(H,27,28,29)
InChIKeyLCGVGLCAOHMKLO-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.85
Rot. Bonds5

About N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine

N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170063721) has the molecular formula C22H22F4N4 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
PubChem CID170063721
Molecular FormulaC22H22F4N4
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
SMILESC=C1C(F)=c2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2=CN1C1(C)CC1
InChIInChI=1S/C22H22F4N4/c1-12-17(23)19-15(11-30(12)21(3)8-9-21)20(29-13(2)28-19)27-10-14-6-5-7-16(18(14)24)22(4,25)26/h5-7,11H,1,8-10H2,2-4H3,(H,27,28,29)
InChIKeyLCGVGLCAOHMKLO-UHFFFAOYSA-N
XLogP3.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
CID 170063724
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-[2-[(1-methylcyclopropyl)amino]prop-2-enyl]pyrimidin-4-amine
CID 170062234
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146499
N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 168949065
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 176945718
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
CID 170061690
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine (CID 170063721) is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine is C=C1C(F)=c2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2=CN1C1(C)CC1.
What is the InChIKey of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is LCGVGLCAOHMKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4/c1-12-17(23)19-15(11-30(12)21(3)8-9-21)20(29-13(2)28-19)27-10-14-6-5-7-16(18(14)24)22(4,25)26/h5-7,11H,1,8-10H2,2-4H3,(H,27,28,29).
What are the key properties of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine?
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 418.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)-7-methylidenepyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170063721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).