N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide

C26H31FN8O2 — CID 66549261

IUPACN-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)Nc2n[nH]c3ccc(Nc4nc(NCCCN(C)C)ncc4F)cc23)cc1
InChIInChI=1S/C26H31FN8O2/c1-4-37-19-9-6-17(7-10-19)14-23(36)31-24-20-15-18(8-11-22(20)33-34-24)30-25-21(27)16-29-26(32-25)28-12-5-13-35(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,28,29,30,32)(H2,31,33,34,36)
InChIKeyPMEHMUCXTVJSGL-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.18
Rot. Bonds12

About N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide

N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide (PubChem CID 66549261) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide
PubChem CID66549261
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC NameN-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)Nc2n[nH]c3ccc(Nc4nc(NCCCN(C)C)ncc4F)cc23)cc1
InChIInChI=1S/C26H31FN8O2/c1-4-37-19-9-6-17(7-10-19)14-23(36)31-24-20-15-18(8-11-22(20)33-34-24)30-25-21(27)16-29-26(32-25)28-12-5-13-35(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,28,29,30,32)(H2,31,33,34,36)
InChIKeyPMEHMUCXTVJSGL-UHFFFAOYSA-N
XLogP4.18
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]acetamide
CID 66550045
4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80777373
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
N-[5-[[2-[3-(dimethylamino)propoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 142710440
2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]-1H-indazol-5-yl]oxy]butanoic acid
CID 141064739
N-[5-(diethylamino)-1H-indazol-3-yl]-2-(4-hydroxyphenyl)acetamide
CID 142656198
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
N-[6-(4-ethoxyanilino)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113019688
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 110757113
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide (CID 66549261) is N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(CC(=O)Nc2n[nH]c3ccc(Nc4nc(NCCCN(C)C)ncc4F)cc23)cc1.
What is the InChIKey of N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide?
The InChIKey is PMEHMUCXTVJSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-4-37-19-9-6-17(7-10-19)14-23(36)31-24-20-15-18(8-11-22(20)33-34-24)30-25-21(27)16-29-26(32-25)28-12-5-13-35(2)3/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,28,29,30,32)(H2,31,33,34,36).
What are the key properties of N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide?
N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 506.59 g/mol, XLogP of 4.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[3-(dimethylamino)propylamino]-5-fluoropyrimidin-4-yl]amino]-1H-indazol-3-yl]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 66549261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).