5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine

C31H32F2N6O3 — CID 146250689

About 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine

5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (PubChem CID 146250689) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
• PubChem CID: 146250689
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
• SMILES: COc1cc(OCCC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1
• InChI: InChI=1S/C31H32F2N6O3/c1-20-14-22(4-7-27(20)42-24-6-5-23-8-11-36-39(23)17-24)37-30-29-26(34-19-35-30)15-25(40-3)16-28(29)41-13-10-21-9-12-38(2)18-31(21,32)33/h4-8,11,14-17,19,21H,9-10,12-13,18H2,1-3H3,(H,34,35,37)
• InChIKey: YJIXEVIEAFAXCE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 86.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?

The IUPAC name of 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (CID 146250689) is 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.

What is the SMILES notation for 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?

The canonical SMILES for 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is COc1cc(OCCC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1.

What is the InChIKey of 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?

The InChIKey is YJIXEVIEAFAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-20-14-22(4-7-27(20)42-24-6-5-23-8-11-36-39(23)17-24)37-30-29-26(34-19-35-30)15-25(40-3)16-28(29)41-13-10-21-9-12-38(2)18-31(21,32)33/h4-8,11,14-17,19,21H,9-10,12-13,18H2,1-3H3,(H,34,35,37).

What are the key properties of 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine?

5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine has a molecular weight of 574.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,3-difluoro-1-methylpiperidin-4-yl)ethoxy]-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 146250689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).