1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol

About 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 143748453) has the molecular formula C39H45FN8O and a molecular weight of 660.84 g/mol. Its IUPAC name is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name	1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
PubChem CID	143748453
Molecular Formula	C39H45FN8O
Molecular Weight	660.84 g/mol
Exact Mass	660.37
IUPAC Name	1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
SMILES	[H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CN5CCC(N6CCCCC6)CC5)c4)cc23)ccc1NCc1cccc(F)c1
InChI	InChI=1S/C39H45FN8O/c40-32-6-4-5-28(19-32)23-42-37-10-8-33(20-31(37)22-41)45-39-36-21-29(7-9-38(36)43-27-44-39)30-11-16-47(24-30)26-35(49)25-46-17-12-34(13-18-46)48-14-2-1-3-15-48/h4-11,16,19-22,24,27,34-35,41-42,49H,1-3,12-15,17-18,23,25-26H2,(H,43,44,45)/b41-22+
InChIKey	XZFJUJIGCYEGTP-YNPASXIJSA-N
XLogP	6.90
TPSA	105.33 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The IUPAC name of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (CID 143748453) is 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(CC(O)CN5CCC(N6CCCCC6)CC5)c4)cc23)ccc1NCc1cccc(F)c1.

What is the InChIKey of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The InChIKey is XZFJUJIGCYEGTP-YNPASXIJSA-N. The full InChI is InChI=1S/C39H45FN8O/c40-32-6-4-5-28(19-32)23-42-37-10-8-33(20-31(37)22-41)45-39-36-21-29(7-9-38(36)43-27-44-39)30-11-16-47(24-30)26-35(49)25-46-17-12-34(13-18-46)48-14-2-1-3-15-48/h4-11,16,19-22,24,27,34-35,41-42,49H,1-3,12-15,17-18,23,25-26H2,(H,43,44,45)/b41-22+.

What are the key properties of 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 660.84 g/mol, XLogP of 6.90, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[(3-fluorophenyl)methylamino]-3-methanimidoylanilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 143748453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).