1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol

C35H37FN8O2 — CID 143748984

About 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol

1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol (PubChem CID 143748984) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
• PubChem CID: 143748984
• Molecular Formula: C35H37FN8O2
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.30
• IUPAC Name: 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
• SMILES: OC(CNCCN1CCOCC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)c1
• InChI: InChI=1S/C35H37FN8O2/c36-29-3-1-2-25(16-29)21-44-34-7-5-30(17-28(34)19-40-44)41-35-32-18-26(4-6-33(32)38-24-39-35)27-8-10-43(22-27)23-31(45)20-37-9-11-42-12-14-46-15-13-42/h1-8,10,16-19,22,24,31,37,45H,9,11-15,20-21,23H2,(H,38,39,41)
• InChIKey: ZVOMBISJACGYLF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 105.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol (CID 143748984) is 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol is OC(CNCCN1CCOCC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)c1.

What is the InChIKey of 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol?

The InChIKey is ZVOMBISJACGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c36-29-3-1-2-25(16-29)21-44-34-7-5-30(17-28(34)19-40-44)41-35-32-18-26(4-6-33(32)38-24-39-35)27-8-10-43(22-27)23-31(45)20-37-9-11-42-12-14-46-15-13-42/h1-8,10,16-19,22,24,31,37,45H,9,11-15,20-21,23H2,(H,38,39,41).

What are the key properties of 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol?

1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol has a molecular weight of 620.73 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol is sourced from PubChem (CID 143748984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).