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

C28H26F3N7O3 — CID 146240627

IUPAC5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@H]2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1
InChIInChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36)/t24-/m0/s1
InChIKeyUVCRUPLTNLNJDD-DEOSSOPVSA-N
MW565.56 g/mol
LogP5.38
Rot. Bonds7

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

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 146240627) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
PubChem CID146240627
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@H]2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1
InChIInChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36)/t24-/m0/s1
InChIKeyUVCRUPLTNLNJDD-DEOSSOPVSA-N
XLogP5.38
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine (CID 146240627) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine is COc1cc(O[C@H]2CCN(C)CC2(F)F)c2c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)ncnc2c1.
What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is UVCRUPLTNLNJDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-16-8-20(19(29)12-22(16)40-17-4-7-38-25(11-17)33-15-35-38)36-27-26-21(32-14-34-27)9-18(39-3)10-23(26)41-24-5-6-37(2)13-28(24,30)31/h4,7-12,14-15,24H,5-6,13H2,1-3H3,(H,32,34,36)/t24-/m0/s1.
What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine?
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 565.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 146240627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).