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

C35H43ClFIN8O2 — CID 135388295

IUPACtert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C35H43ClFIN8O2/c1-18-7-10-25-28(31(38)43-42-25)26(18)27-24(36)15-23-30(29(27)37)40-33(39-21-11-13-44(14-12-21)22-8-9-22)41-32(23)45-16-20(3)46(17-19(45)2)34(47)48-35(4,5)6/h7,10,15,19-22H,8-9,11-14,16-17H2,1-6H3,(H,42,43)(H,39,40,41)
InChIKeyPHXJVMJLFRZOHA-UHFFFAOYSA-N
MW789.14 g/mol
LogP7.75
Rot. Bonds5

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

tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135388295) has the molecular formula C35H43ClFIN8O2 and a molecular weight of 789.14 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135388295
Molecular FormulaC35H43ClFIN8O2
Molecular Weight789.14 g/mol
Exact Mass788.22
IUPAC Nametert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C35H43ClFIN8O2/c1-18-7-10-25-28(31(38)43-42-25)26(18)27-24(36)15-23-30(29(27)37)40-33(39-21-11-13-44(14-12-21)22-8-9-22)41-32(23)45-16-20(3)46(17-19(45)2)34(47)48-35(4,5)6/h7,10,15,19-22H,8-9,11-14,16-17H2,1-6H3,(H,42,43)(H,39,40,41)
InChIKeyPHXJVMJLFRZOHA-UHFFFAOYSA-N
XLogP7.75
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.14
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135388295) is tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)nc(NC3CCN(C4CC4)CC3)nc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is PHXJVMJLFRZOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClFIN8O2/c1-18-7-10-25-28(31(38)43-42-25)26(18)27-24(36)15-23-30(29(27)37)40-33(39-21-11-13-44(14-12-21)22-8-9-22)41-32(23)45-16-20(3)46(17-19(45)2)34(47)48-35(4,5)6/h7,10,15,19-22H,8-9,11-14,16-17H2,1-6H3,(H,42,43)(H,39,40,41).
What are the key properties of tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 789.14 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135388295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).