N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide

C33H37N7O4 — CID 25012569

About N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide

N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide (PubChem CID 25012569) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide
• PubChem CID: 25012569
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide
• SMILES: CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1
• InChI: InChI=1S/C33H37N7O4/c1-3-6-31(41)35-24-8-4-7-22(17-24)32-37-28-20-29(42-2)30(44-14-5-11-40-12-15-43-16-13-40)19-26(28)33(38-32)36-25-9-10-27-23(18-25)21-34-39-27/h4,7-10,17-21H,3,5-6,11-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,37,38)
• InChIKey: KMBVJJHZAZTAPG-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?

The IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide (CID 25012569) is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide.

What is the SMILES notation for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?

The canonical SMILES for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1.

What is the InChIKey of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?

The InChIKey is KMBVJJHZAZTAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-3-6-31(41)35-24-8-4-7-22(17-24)32-37-28-20-29(42-2)30(44-14-5-11-40-12-15-43-16-13-40)19-26(28)33(38-32)36-25-9-10-27-23(18-25)21-34-39-27/h4,7-10,17-21H,3,5-6,11-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,37,38).

What are the key properties of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?

N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide has a molecular weight of 595.70 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 25012569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).