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

C27H26F2N8O3 — CID 146448634

IUPAC5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C27H26F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22-31-14-34-37(22)15-33-23)35-26-24-18(30-13-32-26)5-7-20(38-3)25(24)40-21-8-9-36(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,30,32,35)/t21-/m1/s1
InChIKeyPTKRHBXNNDLRPO-OAQYLSRUSA-N
MW548.55 g/mol
LogP4.64
Rot. Bonds7

About 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-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-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146448634) has the molecular formula C27H26F2N8O3 and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-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-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146448634
Molecular FormulaC27H26F2N8O3
Molecular Weight548.55 g/mol
Exact Mass548.21
IUPAC Name5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C27H26F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22-31-14-34-37(22)15-33-23)35-26-24-18(30-13-32-26)5-7-20(38-3)25(24)40-21-8-9-36(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,30,32,35)/t21-/m1/s1
InChIKeyPTKRHBXNNDLRPO-OAQYLSRUSA-N
XLogP4.64
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-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-methoxy-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-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 146448634) is 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-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-methoxy-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-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is PTKRHBXNNDLRPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26F2N8O3/c1-16-10-17(4-6-19(16)39-23-11-22-31-14-34-37(22)15-33-23)35-26-24-18(30-13-32-26)5-7-20(38-3)25(24)40-21-8-9-36(2)12-27(21,28)29/h4-7,10-11,13-15,21H,8-9,12H2,1-3H3,(H,30,32,35)/t21-/m1/s1.
What are the key properties of 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-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-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 548.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 146448634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).