5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

C28H27F2N7O3 — CID 146240742

IUPAC5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2c1OC1CN(C)CCC1(F)F
InChIInChI=1S/C28H27F2N7O3/c1-17-12-18(4-6-21(17)39-19-8-10-37-24(13-19)32-16-34-37)35-27-25-20(31-15-33-27)5-7-22(38-3)26(25)40-23-14-36(2)11-9-28(23,29)30/h4-8,10,12-13,15-16,23H,9,11,14H2,1-3H3,(H,31,33,35)
InChIKeyCIJBMAVGEQAUFG-UHFFFAOYSA-N
MW547.57 g/mol
LogP5.24
Rot. Bonds7

About 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine

5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146240742) has the molecular formula C28H27F2N7O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146240742
Molecular FormulaC28H27F2N7O3
Molecular Weight547.57 g/mol
Exact Mass547.21
IUPAC Name5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2c1OC1CN(C)CCC1(F)F
InChIInChI=1S/C28H27F2N7O3/c1-17-12-18(4-6-21(17)39-19-8-10-37-24(13-19)32-16-34-37)35-27-25-20(31-15-33-27)5-7-22(38-3)26(25)40-23-14-36(2)11-9-28(23,29)30/h4-8,10,12-13,15-16,23H,9,11,14H2,1-3H3,(H,31,33,35)
InChIKeyCIJBMAVGEQAUFG-UHFFFAOYSA-N
XLogP5.24
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-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-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146240742) is 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-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-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is COc1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2c1OC1CN(C)CCC1(F)F.
What is the InChIKey of 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is CIJBMAVGEQAUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3/c1-17-12-18(4-6-21(17)39-19-8-10-37-24(13-19)32-16-34-37)35-27-25-20(31-15-33-27)5-7-22(38-3)26(25)40-23-14-36(2)11-9-28(23,29)30/h4-8,10,12-13,15-16,23H,9,11,14H2,1-3H3,(H,31,33,35).
What are the key properties of 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 547.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146240742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).