tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C33H40ClFIN7O4 — CID 142484024

About tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 142484024) has the molecular formula C33H40ClFIN7O4 and a molecular weight of 780.08 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 142484024
• Molecular Formula: C33H40ClFIN7O4
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.19
• IUPAC Name: tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OCC3CN(C)CCO3)nc2c1F
• InChI: InChI=1S/C33H40ClFIN7O4/c1-17-8-9-23-26(29(36)40-39-23)24(17)25-22(34)12-21-28(27(25)35)37-31(46-16-20-15-41(7)10-11-45-20)38-30(21)42-13-19(3)43(14-18(42)2)32(44)47-33(4,5)6/h8-9,12,18-20H,10-11,13-16H2,1-7H3,(H,39,40)/t18-,19+,20?/m0/s1
• InChIKey: YOWAIFYRPUXWQO-ABZYKWASSA-N
• XLogP: 6.42
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 142484024) is tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OCC3CN(C)CCO3)nc2c1F.

What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is YOWAIFYRPUXWQO-ABZYKWASSA-N. The full InChI is InChI=1S/C33H40ClFIN7O4/c1-17-8-9-23-26(29(36)40-39-23)24(17)25-22(34)12-21-28(27(25)35)37-31(46-16-20-15-41(7)10-11-45-20)38-30(21)42-13-19(3)43(14-18(42)2)32(44)47-33(4,5)6/h8-9,12,18-20H,10-11,13-16H2,1-7H3,(H,39,40)/t18-,19+,20?/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 780.08 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142484024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).