N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine

C28H26F3N7O2 — CID 155926698

IUPACN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)[C@@H](C(F)(F)F)C4)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C28H26F3N7O2/c1-17-12-18(6-7-22(17)39-20-9-11-38-25(14-20)33-16-35-38)36-27-26-21(32-15-34-27)4-3-5-23(26)40-19-8-10-37(2)24(13-19)28(29,30)31/h3-7,9,11-12,14-16,19,24H,8,10,13H2,1-2H3,(H,32,34,36)/t19-,24+/m0/s1
InChIKeySVADEPXNDKFAGJ-YADARESESA-N
MW549.56 g/mol
LogP5.92
Rot. Bonds6

About N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine

N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine (PubChem CID 155926698) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine
PubChem CID155926698
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC NameN-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)[C@@H](C(F)(F)F)C4)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C28H26F3N7O2/c1-17-12-18(6-7-22(17)39-20-9-11-38-25(14-20)33-16-35-38)36-27-26-21(32-15-34-27)4-3-5-23(26)40-19-8-10-37(2)24(13-19)28(29,30)31/h3-7,9,11-12,14-16,19,24H,8,10,13H2,1-2H3,(H,32,34,36)/t19-,24+/m0/s1
InChIKeySVADEPXNDKFAGJ-YADARESESA-N
XLogP5.92
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine?
The IUPAC name of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine (CID 155926698) is N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine?
The canonical SMILES for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)[C@@H](C(F)(F)F)C4)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine?
The InChIKey is SVADEPXNDKFAGJ-YADARESESA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-17-12-18(6-7-22(17)39-20-9-11-38-25(14-20)33-16-35-38)36-27-26-21(32-15-34-27)4-3-5-23(26)40-19-8-10-37(2)24(13-19)28(29,30)31/h3-7,9,11-12,14-16,19,24H,8,10,13H2,1-2H3,(H,32,34,36)/t19-,24+/m0/s1.
What are the key properties of N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine?
N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine has a molecular weight of 549.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 155926698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).