5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C28H28F2N8O4 — CID 146448658

IUPAC5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c(O[C@@H]2CCN(C)CC2(F)F)c1OC
InChIInChI=1S/C28H28F2N8O4/c1-16-9-17(5-6-19(16)41-23-11-22-32-14-35-38(22)15-34-23)36-27-24-18(31-13-33-27)10-20(39-3)25(40-4)26(24)42-21-7-8-37(2)12-28(21,29)30/h5-6,9-11,13-15,21H,7-8,12H2,1-4H3,(H,31,33,36)/t21-/m1/s1
InChIKeyAREPNKQIYSOBDL-OAQYLSRUSA-N
MW578.58 g/mol
LogP4.65
Rot. Bonds8

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146448658) has the molecular formula C28H28F2N8O4 and a molecular weight of 578.58 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146448658
Molecular FormulaC28H28F2N8O4
Molecular Weight578.58 g/mol
Exact Mass578.22
IUPAC Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c(O[C@@H]2CCN(C)CC2(F)F)c1OC
InChIInChI=1S/C28H28F2N8O4/c1-16-9-17(5-6-19(16)41-23-11-22-32-14-35-38(22)15-34-23)36-27-24-18(31-13-33-27)10-20(39-3)25(40-4)26(24)42-21-7-8-37(2)12-28(21,29)30/h5-6,9-11,13-15,21H,7-8,12H2,1-4H3,(H,31,33,36)/t21-/m1/s1
InChIKeyAREPNKQIYSOBDL-OAQYLSRUSA-N
XLogP4.65
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 146448658) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c(O[C@@H]2CCN(C)CC2(F)F)c1OC.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is AREPNKQIYSOBDL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28F2N8O4/c1-16-9-17(5-6-19(16)41-23-11-22-32-14-35-38(22)15-34-23)36-27-24-18(31-13-33-27)10-20(39-3)25(40-4)26(24)42-21-7-8-37(2)12-28(21,29)30/h5-6,9-11,13-15,21H,7-8,12H2,1-4H3,(H,31,33,36)/t21-/m1/s1.
What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 578.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6,7-dimethoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146448658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).