5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine

C28H26F2N6O2 — CID 146240650

IUPAC5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2ccnn2c1
InChIInChI=1S/C28H26F2N6O2/c1-18-14-19(6-9-23(18)37-21-8-7-20-10-12-33-36(20)15-21)34-27-26-22(31-17-32-27)4-3-5-24(26)38-25-11-13-35(2)16-28(25,29)30/h3-10,12,14-15,17,25H,11,13,16H2,1-2H3,(H,31,32,34)
InChIKeyFXWPQOUICUZLQL-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.84
Rot. Bonds6

About 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (PubChem CID 146240650) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
PubChem CID146240650
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2ccnn2c1
InChIInChI=1S/C28H26F2N6O2/c1-18-14-19(6-9-23(18)37-21-8-7-20-10-12-33-36(20)15-21)34-27-26-22(31-17-32-27)4-3-5-24(26)38-25-11-13-35(2)16-28(25,29)30/h3-10,12,14-15,17,25H,11,13,16H2,1-2H3,(H,31,32,34)
InChIKeyFXWPQOUICUZLQL-UHFFFAOYSA-N
XLogP5.84
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?
The IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (CID 146240650) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?
The canonical SMILES for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4(F)F)c23)ccc1Oc1ccc2ccnn2c1.
What is the InChIKey of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?
The InChIKey is FXWPQOUICUZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-18-14-19(6-9-23(18)37-21-8-7-20-10-12-33-36(20)15-21)34-27-26-22(31-17-32-27)4-3-5-24(26)38-25-11-13-35(2)16-28(25,29)30/h3-10,12,14-15,17,25H,11,13,16H2,1-2H3,(H,31,32,34).
What are the key properties of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine has a molecular weight of 516.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 146240650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).