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

C28H27F2N7O2 — CID 146240651

IUPAC5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCCN1CC[C@H](Oc2cccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)C(F)(F)C1
InChIInChI=1S/C28H27F2N7O2/c1-3-36-11-10-24(28(29,30)15-36)39-23-6-4-5-21-26(23)27(33-16-31-21)35-19-7-8-22(18(2)13-19)38-20-9-12-37-25(14-20)32-17-34-37/h4-9,12-14,16-17,24H,3,10-11,15H2,1-2H3,(H,31,33,35)/t24-/m0/s1
InChIKeyOZUTVNCMEXTUSJ-DEOSSOPVSA-N
MW531.57 g/mol
LogP5.63
Rot. Bonds7

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

5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146240651) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-[(4S)-1-ethyl-3,3-difluoropiperidin-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-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146240651
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCCN1CC[C@H](Oc2cccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)C(F)(F)C1
InChIInChI=1S/C28H27F2N7O2/c1-3-36-11-10-24(28(29,30)15-36)39-23-6-4-5-21-26(23)27(33-16-31-21)35-19-7-8-22(18(2)13-19)38-20-9-12-37-25(14-20)32-17-34-37/h4-9,12-14,16-17,24H,3,10-11,15H2,1-2H3,(H,31,33,35)/t24-/m0/s1
InChIKeyOZUTVNCMEXTUSJ-DEOSSOPVSA-N
XLogP5.63
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(4S)-1-ethyl-3,3-difluoropiperidin-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-[(4S)-1-ethyl-3,3-difluoropiperidin-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-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146240651) is 5-[(4S)-1-ethyl-3,3-difluoropiperidin-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-[(4S)-1-ethyl-3,3-difluoropiperidin-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-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is CCN1CC[C@H](Oc2cccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)C(F)(F)C1.
What is the InChIKey of 5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is OZUTVNCMEXTUSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-3-36-11-10-24(28(29,30)15-36)39-23-6-4-5-21-26(23)27(33-16-31-21)35-19-7-8-22(18(2)13-19)38-20-9-12-37-25(14-20)32-17-34-37/h4-9,12-14,16-17,24H,3,10-11,15H2,1-2H3,(H,31,33,35)/t24-/m0/s1.
What are the key properties of 5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(4S)-1-ethyl-3,3-difluoropiperidin-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 531.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-1-ethyl-3,3-difluoropiperidin-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 146240651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).