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

C28H27F2N7O2 — CID 146243560

IUPAC5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4C[C@H](C)N(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C28H27F2N7O2/c1-17-11-19(7-8-22(17)38-20-9-10-37-25(13-20)32-16-34-37)35-27-26-21(31-15-33-27)5-4-6-23(26)39-24-12-18(2)36(3)14-28(24,29)30/h4-11,13,15-16,18,24H,12,14H2,1-3H3,(H,31,33,35)/t18-,24-/m0/s1
InChIKeyZLTFASVQAZRPFR-UUOWRZLLSA-N
MW531.57 g/mol
LogP5.62
Rot. Bonds6

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

5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146243560) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146243560
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(O[C@H]4C[C@H](C)N(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C28H27F2N7O2/c1-17-11-19(7-8-22(17)38-20-9-10-37-25(13-20)32-16-34-37)35-27-26-21(31-15-33-27)5-4-6-23(26)39-24-12-18(2)36(3)14-28(24,29)30/h4-11,13,15-16,18,24H,12,14H2,1-3H3,(H,31,33,35)/t18-,24-/m0/s1
InChIKeyZLTFASVQAZRPFR-UUOWRZLLSA-N
XLogP5.62
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine (CID 146243560) is 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(O[C@H]4C[C@H](C)N(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is ZLTFASVQAZRPFR-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-17-11-19(7-8-22(17)38-20-9-10-37-25(13-20)32-16-34-37)35-27-26-21(31-15-33-27)5-4-6-23(26)39-24-12-18(2)36(3)14-28(24,29)30/h4-11,13,15-16,18,24H,12,14H2,1-3H3,(H,31,33,35)/t18-,24-/m0/s1.
What are the key properties of 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-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 146243560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).