5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

C27H25F2N7O2 — CID 146240642

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H25F2N7O2/c1-17-12-18(6-7-21(17)37-19-8-11-36-24(13-19)31-16-33-36)34-26-25-20(30-15-32-26)4-3-5-22(25)38-23-9-10-35(2)14-27(23,28)29/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,30,32,34)
InChIKeyVHPDMXOIUFIAEH-UHFFFAOYSA-N
MW517.54 g/mol
LogP5.24
Rot. Bonds6

About 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146240642) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146240642
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C27H25F2N7O2/c1-17-12-18(6-7-21(17)37-19-8-11-36-24(13-19)31-16-33-36)34-26-25-20(30-15-32-26)4-3-5-22(25)38-23-9-10-35(2)14-27(23,28)29/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,30,32,34)
InChIKeyVHPDMXOIUFIAEH-UHFFFAOYSA-N
XLogP5.24
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146240642) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is VHPDMXOIUFIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-17-12-18(6-7-21(17)37-19-8-11-36-24(13-19)31-16-33-36)34-26-25-20(30-15-32-26)4-3-5-22(25)38-23-9-10-35(2)14-27(23,28)29/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,30,32,34).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 517.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146240642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).