N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine

C33H31FN6O2 — CID 143748646

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine (PubChem CID 143748646) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine
• PubChem CID: 143748646
• Molecular Formula: C33H31FN6O2
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine
• SMILES: Fc1cccc(Cn2ncc3cc(Nc4ncnc5ccc(-c6ccn(CCOC7CCCCO7)c6)cc45)ccc32)c1
• InChI: InChI=1S/C33H31FN6O2/c34-27-5-3-4-23(16-27)20-40-31-10-8-28(17-26(31)19-37-40)38-33-29-18-24(7-9-30(29)35-22-36-33)25-11-12-39(21-25)13-15-42-32-6-1-2-14-41-32/h3-5,7-12,16-19,21-22,32H,1-2,6,13-15,20H2,(H,35,36,38)
• InChIKey: ZOKSHNVLMHOCTJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine?

The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine (CID 143748646) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine.

What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine?

The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnc5ccc(-c6ccn(CCOC7CCCCO7)c6)cc45)ccc32)c1.

What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine?

The InChIKey is ZOKSHNVLMHOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2/c34-27-5-3-4-23(16-27)20-40-31-10-8-28(17-26(31)19-37-40)38-33-29-18-24(7-9-30(29)35-22-36-33)25-11-12-39(21-25)13-15-42-32-6-1-2-14-41-32/h3-5,7-12,16-19,21-22,32H,1-2,6,13-15,20H2,(H,35,36,38).

What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine?

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine has a molecular weight of 562.65 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 143748646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).