1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide

C30H33FN8O3 — CID 164870254

About 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide

1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide (PubChem CID 164870254) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide
• PubChem CID: 164870254
• Molecular Formula: C30H33FN8O3
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.27
• IUPAC Name: 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide
• SMILES: COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CC(C(N)=O)C5)c4)cc3F)c2cc1NC1CCN(C)CC1
• InChI: InChI=1S/C30H33FN8O3/c1-38-9-6-19(7-10-38)36-26-13-22-25(14-27(26)41-2)34-17-35-30(22)37-24-4-3-20(11-23(24)31)42-21-5-8-33-28(12-21)39-15-18(16-39)29(32)40/h3-5,8,11-14,17-19,36H,6-7,9-10,15-16H2,1-2H3,(H2,32,40)(H,34,35,37)
• InChIKey: OVUIOGSCACCDJB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide?

The IUPAC name of 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide (CID 164870254) is 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide?

The canonical SMILES for 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide is COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CC(C(N)=O)C5)c4)cc3F)c2cc1NC1CCN(C)CC1.

What is the InChIKey of 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide?

The InChIKey is OVUIOGSCACCDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-38-9-6-19(7-10-38)36-26-13-22-25(14-27(26)41-2)34-17-35-30(22)37-24-4-3-20(11-23(24)31)42-21-5-8-33-28(12-21)39-15-18(16-39)29(32)40/h3-5,8,11-14,17-19,36H,6-7,9-10,15-16H2,1-2H3,(H2,32,40)(H,34,35,37).

What are the key properties of 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide?

1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]azetidine-3-carboxamide is sourced from PubChem (CID 164870254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).