N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

C50H44FN7O3 — CID 142710419

IUPACN-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(OCCN4CCOCC4)ncc3F)cc12
InChIInChI=1S/C50H44FN7O3/c51-44-35-52-49(61-32-29-57-27-30-60-31-28-57)55-48(44)53-42-25-26-45-43(34-42)47(54-46(59)33-36-21-23-38(24-22-36)37-13-5-1-6-14-37)56-58(45)50(39-15-7-2-8-16-39,40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-26,34-35H,27-33H2,(H,52,53,55)(H,54,56,59)
InChIKeyLGNTXZQUEYWIOB-UHFFFAOYSA-N
MW809.95 g/mol
LogP9.11
Rot. Bonds14

About N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 142710419) has the molecular formula C50H44FN7O3 and a molecular weight of 809.95 g/mol. Its IUPAC name is N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
PubChem CID142710419
Molecular FormulaC50H44FN7O3
Molecular Weight809.95 g/mol
Exact Mass809.35
IUPAC NameN-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(OCCN4CCOCC4)ncc3F)cc12
InChIInChI=1S/C50H44FN7O3/c51-44-35-52-49(61-32-29-57-27-30-60-31-28-57)55-48(44)53-42-25-26-45-43(34-42)47(54-46(59)33-36-21-23-38(24-22-36)37-13-5-1-6-14-37)56-58(45)50(39-15-7-2-8-16-39,40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-26,34-35H,27-33H2,(H,52,53,55)(H,54,56,59)
InChIKeyLGNTXZQUEYWIOB-UHFFFAOYSA-N
XLogP9.11
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.95
LogP ≤ 59.11
H-Bond Donors ≤ 52
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 N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (CID 142710419) is N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Nc3nc(OCCN4CCOCC4)ncc3F)cc12.
What is the InChIKey of N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The InChIKey is LGNTXZQUEYWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44FN7O3/c51-44-35-52-49(61-32-29-57-27-30-60-31-28-57)55-48(44)53-42-25-26-45-43(34-42)47(54-46(59)33-36-21-23-38(24-22-36)37-13-5-1-6-14-37)56-58(45)50(39-15-7-2-8-16-39,40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-26,34-35H,27-33H2,(H,52,53,55)(H,54,56,59).
What are the key properties of N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 809.95 g/mol, XLogP of 9.11, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-fluoro-2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 142710419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).