tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C57H62ClFN8O2 — CID 135387995

IUPACtert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2c(c(C3CC3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1-c1c(Cl)cc2c(N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C57H62ClFN8O2/c1-35-22-27-46-49(51(38-23-24-38)63-67(46)57(39-16-10-7-11-17-39,40-18-12-8-13-19-40)41-20-14-9-15-21-41)47(35)48-45(58)32-44-52(50(48)59)61-54(60-42-28-30-64(31-29-42)43-25-26-43)62-53(44)65-33-37(3)66(34-36(65)2)55(68)69-56(4,5)6/h7-22,27,32,36-38,42-43H,23-26,28-31,33-34H2,1-6H3,(H,60,61,62)/t36-,37-/m0/s1
InChIKeyXEULXMLOJSLDLE-BCRBLDSWSA-N
MW945.63 g/mol
LogP12.34
Rot. Bonds10

About tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387995) has the molecular formula C57H62ClFN8O2 and a molecular weight of 945.63 g/mol. Its IUPAC name is tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135387995
Molecular FormulaC57H62ClFN8O2
Molecular Weight945.63 g/mol
Exact Mass944.47
IUPAC Nametert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc2c(c(C3CC3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1-c1c(Cl)cc2c(N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F
InChIInChI=1S/C57H62ClFN8O2/c1-35-22-27-46-49(51(38-23-24-38)63-67(46)57(39-16-10-7-11-17-39,40-18-12-8-13-19-40)41-20-14-9-15-21-41)47(35)48-45(58)32-44-52(50(48)59)61-54(60-42-28-30-64(31-29-42)43-25-26-43)62-53(44)65-33-37(3)66(34-36(65)2)55(68)69-56(4,5)6/h7-22,27,32,36-38,42-43H,23-26,28-31,33-34H2,1-6H3,(H,60,61,62)/t36-,37-/m0/s1
InChIKeyXEULXMLOJSLDLE-BCRBLDSWSA-N
XLogP12.34
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.63
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387995) is tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2c(c(C3CC3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1-c1c(Cl)cc2c(N3C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F.
What is the InChIKey of tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XEULXMLOJSLDLE-BCRBLDSWSA-N. The full InChI is InChI=1S/C57H62ClFN8O2/c1-35-22-27-46-49(51(38-23-24-38)63-67(46)57(39-16-10-7-11-17-39,40-18-12-8-13-19-40)41-20-14-9-15-21-41)47(35)48-45(58)32-44-52(50(48)59)61-54(60-42-28-30-64(31-29-42)43-25-26-43)62-53(44)65-33-37(3)66(34-36(65)2)55(68)69-56(4,5)6/h7-22,27,32,36-38,42-43H,23-26,28-31,33-34H2,1-6H3,(H,60,61,62)/t36-,37-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 945.63 g/mol, XLogP of 12.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1-tritylindazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).