8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine

C22H22F2N8O — CID 118349061

IUPAC8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(F)(F)C3)c2n1
InChIInChI=1S/C22H22F2N8O/c1-4-33-17-8-14(19-30-26-12-31(19)3)5-6-16(17)28-21-25-9-15-7-13(2)27-20(18(15)29-21)32-10-22(23,24)11-32/h5-9,12H,4,10-11H2,1-3H3,(H,25,28,29)
InChIKeyZACHJNAFNYWAMA-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.73
Rot. Bonds6

About 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine

8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine (PubChem CID 118349061) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
PubChem CID118349061
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(F)(F)C3)c2n1
InChIInChI=1S/C22H22F2N8O/c1-4-33-17-8-14(19-30-26-12-31(19)3)5-6-16(17)28-21-25-9-15-7-13(2)27-20(18(15)29-21)32-10-22(23,24)11-32/h5-9,12H,4,10-11H2,1-3H3,(H,25,28,29)
InChIKeyZACHJNAFNYWAMA-UHFFFAOYSA-N
XLogP3.73
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine (CID 118349061) is 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine is CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(F)(F)C3)c2n1.
What is the InChIKey of 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is ZACHJNAFNYWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-4-33-17-8-14(19-30-26-12-31(19)3)5-6-16(17)28-21-25-9-15-7-13(2)27-20(18(15)29-21)32-10-22(23,24)11-32/h5-9,12H,4,10-11H2,1-3H3,(H,25,28,29).
What are the key properties of 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine?
8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 452.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluoroazetidin-1-yl)-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 118349061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).