[1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal

C34H40FN7O4 — CID 164869992

About [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal

[1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal (PubChem CID 164869992) has the molecular formula C34H40FN7O4 and a molecular weight of 629.74 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]pyrrolidin-3-yl]methanol;prop-2-enal.

Molecular Properties

• Compound Name: [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal
• PubChem CID: 164869992
• Molecular Formula: C34H40FN7O4
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.31
• IUPAC Name: [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal
• SMILES: C=CC=O.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCC(CO)C5)c4)cc3F)c2cc1NC1CCN(C)CC1
• InChI: InChI=1S/C31H36FN7O3.C3H4O/c1-38-10-7-21(8-11-38)36-28-15-24-27(16-29(28)41-2)34-19-35-31(24)37-26-4-3-22(13-25(26)32)42-23-5-9-33-30(14-23)39-12-6-20(17-39)18-40;1-2-3-4/h3-5,9,13-16,19-21,36,40H,6-8,10-12,17-18H2,1-2H3,(H,34,35,37);2-3H,1H2
• InChIKey: OOEQLCJOLDCNPH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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]pyrrolidin-3-yl]methanol;prop-2-enal?

The IUPAC name of [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal (CID 164869992) is [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal.

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]pyrrolidin-3-yl]methanol;prop-2-enal?

The canonical SMILES for [1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal is C=CC=O.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCC(CO)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]pyrrolidin-3-yl]methanol;prop-2-enal?

The InChIKey is OOEQLCJOLDCNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3.C3H4O/c1-38-10-7-21(8-11-38)36-28-15-24-27(16-29(28)41-2)34-19-35-31(24)37-26-4-3-22(13-25(26)32)42-23-5-9-33-30(14-23)39-12-6-20(17-39)18-40;1-2-3-4/h3-5,9,13-16,19-21,36,40H,6-8,10-12,17-18H2,1-2H3,(H,34,35,37);2-3H,1H2.

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]pyrrolidin-3-yl]methanol;prop-2-enal?

[1-[4-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidin-3-yl]methanol;prop-2-enal has a molecular weight of 629.74 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]pyrrolidin-3-yl]methanol;prop-2-enal is sourced from PubChem (CID 164869992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).