4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal

C35H46FN7O5 — CID 164869751

About 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal

4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal (PubChem CID 164869751) has the molecular formula C35H46FN7O5 and a molecular weight of 663.80 g/mol. Its IUPAC name is 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal.

Molecular Properties

• Compound Name: 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal
• PubChem CID: 164869751
• Molecular Formula: C35H46FN7O5
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.35
• IUPAC Name: 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal
• SMILES: C=CC=O.CO.CO.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCCC5)c4)cc3F)c2cc1NC1CCN(C)CC1
• InChI: InChI=1S/C30H34FN7O2.C3H4O.2CH4O/c1-37-13-8-20(9-14-37)35-27-17-23-26(18-28(27)39-2)33-19-34-30(23)36-25-6-5-21(15-24(25)31)40-22-7-10-32-29(16-22)38-11-3-4-12-38;1-2-3-4;2*1-2/h5-7,10,15-20,35H,3-4,8-9,11-14H2,1-2H3,(H,33,34,36);2-3H,1H2;2*2H,1H3
• InChIKey: RYDQARYGHNYOJO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 145.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal?

The IUPAC name of 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal (CID 164869751) is 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal.

What is the SMILES notation for 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal?

The canonical SMILES for 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal is C=CC=O.CO.CO.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCCC5)c4)cc3F)c2cc1NC1CCN(C)CC1.

What is the InChIKey of 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal?

The InChIKey is RYDQARYGHNYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2.C3H4O.2CH4O/c1-37-13-8-20(9-14-37)35-27-17-23-26(18-28(27)39-2)33-19-34-30(23)36-25-6-5-21(15-24(25)31)40-22-7-10-32-29(16-22)38-11-3-4-12-38;1-2-3-4;2*1-2/h5-7,10,15-20,35H,3-4,8-9,11-14H2,1-2H3,(H,33,34,36);2-3H,1H2;2*2H,1H3.

What are the key properties of 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal?

4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal has a molecular weight of 663.80 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-fluoro-4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]-7-methoxy-6-N-(1-methylpiperidin-4-yl)quinazoline-4,6-diamine;methanol;prop-2-enal is sourced from PubChem (CID 164869751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).