tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C32H38ClFN6O3 — CID 135387882

About tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387882) has the molecular formula C32H38ClFN6O3 and a molecular weight of 609.15 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 135387882
• Molecular Formula: C32H38ClFN6O3
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.27
• IUPAC Name: tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc2cnn([C@@H]3CCCCO3)c2c1-c1c(Cl)cc2c(N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)ncnc2c1F
• InChI: InChI=1S/C32H38ClFN6O3/c1-18-10-11-21-14-37-40(24-9-7-8-12-42-24)29(21)25(18)26-23(33)13-22-28(27(26)34)35-17-36-30(22)38-15-20(3)39(16-19(38)2)31(41)43-32(4,5)6/h10-11,13-14,17,19-20,24H,7-9,12,15-16H2,1-6H3/t19-,20-,24-/m0/s1
• InChIKey: JOBABAZUFDJXMY-SKPFHBQLSA-N
• XLogP: 7.28
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387882) is tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2cnn([C@@H]3CCCCO3)c2c1-c1c(Cl)cc2c(N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)ncnc2c1F.

What is the InChIKey of tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is JOBABAZUFDJXMY-SKPFHBQLSA-N. The full InChI is InChI=1S/C32H38ClFN6O3/c1-18-10-11-21-14-37-40(24-9-7-8-12-42-24)29(21)25(18)26-23(33)13-22-28(27(26)34)35-17-36-30(22)38-15-20(3)39(16-19(38)2)31(41)43-32(4,5)6/h10-11,13-14,17,19-20,24H,7-9,12,15-16H2,1-6H3/t19-,20-,24-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 609.15 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).