N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

C49H44FN7O2 — CID 142710440

IUPACN-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
SMILESCN(C)CCCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C49H44FN7O2/c1-56(2)30-15-31-59-48-51-34-43(50)47(54-48)52-41-28-29-44-42(33-41)46(53-45(58)32-35-24-26-37(27-25-35)36-16-7-3-8-17-36)55-57(44)49(38-18-9-4-10-19-38,39-20-11-5-12-21-39)40-22-13-6-14-23-40/h3-14,16-29,33-34H,15,30-32H2,1-2H3,(H,51,52,54)(H,53,55,58)
InChIKeyVLCPSDPBROPYRH-UHFFFAOYSA-N
MW781.94 g/mol
LogP9.73
Rot. Bonds15

About N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 142710440) has the molecular formula C49H44FN7O2 and a molecular weight of 781.94 g/mol. Its IUPAC name is N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
PubChem CID142710440
Molecular FormulaC49H44FN7O2
Molecular Weight781.94 g/mol
Exact Mass781.35
IUPAC NameN-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
SMILESCN(C)CCCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C49H44FN7O2/c1-56(2)30-15-31-59-48-51-34-43(50)47(54-48)52-41-28-29-44-42(33-41)46(53-45(58)32-35-24-26-37(27-25-35)36-16-7-3-8-17-36)55-57(44)49(38-18-9-4-10-19-38,39-20-11-5-12-21-39)40-22-13-6-14-23-40/h3-14,16-29,33-34H,15,30-32H2,1-2H3,(H,51,52,54)(H,53,55,58)
InChIKeyVLCPSDPBROPYRH-UHFFFAOYSA-N
XLogP9.73
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.94
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-tritylindazol-3-yl]-2-(4-chlorophenyl)acetamide
CID 142710453
N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide
CID 66549261
[4-[3-(methylamino)-1-tritylindazol-5-yl]phenyl]methanol
CID 170248340
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 139912017
3-[[2-[3-[3-(dimethylamino)propyl]anilino]-5-fluoropyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
CID 89127963
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 169208454
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-naphthalen-1-ylacetamide
CID 86898258
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683
N-(5-bromo-1-tritylindazol-3-yl)piperidine-4-carboxamide
CID 169207806
N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide
CID 169207989
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (CID 142710440) is N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is CN(C)CCCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
The InChIKey is VLCPSDPBROPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44FN7O2/c1-56(2)30-15-31-59-48-51-34-43(50)47(54-48)52-41-28-29-44-42(33-41)46(53-45(58)32-35-24-26-37(27-25-35)36-16-7-3-8-17-36)55-57(44)49(38-18-9-4-10-19-38,39-20-11-5-12-21-39)40-22-13-6-14-23-40/h3-14,16-29,33-34H,15,30-32H2,1-2H3,(H,51,52,54)(H,53,55,58).
What are the key properties of N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?
N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 781.94 g/mol, XLogP of 9.73, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 142710440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).