tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

C30H37ClFN7O3 — CID 131965149

About tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 131965149) has the molecular formula C30H37ClFN7O3 and a molecular weight of 598.12 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 131965149
• Molecular Formula: C30H37ClFN7O3
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.26
• IUPAC Name: tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(OCCCN(C)C)nc2c1F
• InChI: InChI=1S/C30H37ClFN7O3/c1-18-8-9-22-20(17-33-36-22)23(18)24-21(31)16-19-26(25(24)32)34-28(41-15-7-10-37(5)6)35-27(19)38-11-13-39(14-12-38)29(40)42-30(2,3)4/h8-9,16-17H,7,10-15H2,1-6H3,(H,33,36)
• InChIKey: LQPDJEPVWBBRKF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 131965149) is tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(OCCCN(C)C)nc2c1F.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is LQPDJEPVWBBRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O3/c1-18-8-9-22-20(17-33-36-22)23(18)24-21(31)16-19-26(25(24)32)34-28(41-15-7-10-37(5)6)35-27(19)38-11-13-39(14-12-38)29(40)42-30(2,3)4/h8-9,16-17H,7,10-15H2,1-6H3,(H,33,36).

What are the key properties of tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 598.12 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 131965149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).