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

C29H28F2N6O3 — CID 146250691

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

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (PubChem CID 146250691) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
• PubChem CID: 146250691
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
• SMILES: COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1
• InChI: InChI=1S/C29H28F2N6O3/c1-18-12-19(4-7-24(18)39-21-6-5-20-8-10-34-37(20)15-21)35-28-27-23(32-17-33-28)13-22(38-3)14-25(27)40-26-9-11-36(2)16-29(26,30)31/h4-8,10,12-15,17,26H,9,11,16H2,1-3H3,(H,32,33,35)
• InChIKey: ZHJVVNMSPVPCJI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 86.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-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-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine (CID 146250691) is 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-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-7-methoxy-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-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is COc1cc(OC2CCN(C)CC2(F)F)c2c(Nc3ccc(Oc4ccc5ccnn5c4)c(C)c3)ncnc2c1.

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

The InChIKey is ZHJVVNMSPVPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-18-12-19(4-7-24(18)39-21-6-5-20-8-10-34-37(20)15-21)35-28-27-23(32-17-33-28)13-22(38-3)14-25(27)40-26-9-11-36(2)16-29(26,30)31/h4-8,10,12-15,17,26H,9,11,16H2,1-3H3,(H,32,33,35).

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

5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine has a molecular weight of 546.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 146250691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).