N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide

C30H33N7O2 — CID 25014425

About N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide

N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide (PubChem CID 25014425) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
• PubChem CID: 25014425
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
• SMILES: CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN(C)C)ccc3n2)c1
• InChI: InChI=1S/C30H33N7O2/c1-4-7-28(38)32-22-9-5-8-20(16-22)29-34-27-13-11-24(39-15-6-14-37(2)3)18-25(27)30(35-29)33-23-10-12-26-21(17-23)19-31-36-26/h5,8-13,16-19H,4,6-7,14-15H2,1-3H3,(H,31,36)(H,32,38)(H,33,34,35)
• InChIKey: ZGJCPUWSTXPZNG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide (CID 25014425) is N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide.

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

The canonical SMILES for N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN(C)C)ccc3n2)c1.

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

The InChIKey is ZGJCPUWSTXPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-4-7-28(38)32-22-9-5-8-20(16-22)29-34-27-13-11-24(39-15-6-14-37(2)3)18-25(27)30(35-29)33-23-10-12-26-21(17-23)19-31-36-26/h5,8-13,16-19H,4,6-7,14-15H2,1-3H3,(H,31,36)(H,32,38)(H,33,34,35).

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

N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide has a molecular weight of 523.64 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 25014425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).