2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine

C26H20ClN7O — CID 151981234

IUPAC2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine
SMILESNCCOc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(Cl)n6)cc45)nc23)c1
InChIInChI=1S/C26H20ClN7O/c27-23-14-29-13-22(30-23)16-7-8-20-19(12-16)25(34-33-20)26-31-21-6-2-5-18(24(21)32-26)15-3-1-4-17(11-15)35-10-9-28/h1-8,11-14H,9-10,28H2,(H,31,32)(H,33,34)
InChIKeyUCSGTMVKUFUEAS-UHFFFAOYSA-N
MW481.95 g/mol
LogP5.22
Rot. Bonds6

About 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine

2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine (PubChem CID 151981234) has the molecular formula C26H20ClN7O and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine
PubChem CID151981234
Molecular FormulaC26H20ClN7O
Molecular Weight481.95 g/mol
Exact Mass481.14
IUPAC Name2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine
SMILESNCCOc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(Cl)n6)cc45)nc23)c1
InChIInChI=1S/C26H20ClN7O/c27-23-14-29-13-22(30-23)16-7-8-20-19(12-16)25(34-33-20)26-31-21-6-2-5-18(24(21)32-26)15-3-1-4-17(11-15)35-10-9-28/h1-8,11-14H,9-10,28H2,(H,31,32)(H,33,34)
InChIKeyUCSGTMVKUFUEAS-UHFFFAOYSA-N
XLogP5.22
TPSA118.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

16-methyl-3,16,20,27,28,33-hexazaheptacyclo[21.5.2.12,5.110,14.118,22.04,9.026,29]tritriaconta-1(28),2,4(9),5,7,10,12,14(32),18(31),19,21,23(30),24,26(29)-tetradecaene
CID 153295741
4-(2-fluorophenyl)-2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136936788
N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136509495
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 137019318
1-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 136509608
N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzohydrazide
CID 136995236
4-(3-fluorophenyl)-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 137019261
4-(2-fluorophenyl)-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 137019406
3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 136946170
2-bromo-6-chloropyrazine;2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine;5-(6-chloropyrazin-2-yl)-3-[4-(3-propoxyphenyl)-1H-benzimidazol-2-yl]-1-tritylindazole;1,1-diiodoethane;diiodomethane;2-iodopropane;methane;15-oxa-3,18,21,28,29,32,34-heptazaheptacyclo[22.5.2.12,5.110,14.119,23.04,9.027,30]tetratriaconta-1(29),2,4(9),5,7,10(33),11,13,19(32),20,22,24(31),25,27(30)-tetradecaene;propane;3-(3-propoxyphenyl)benzene-1,2-diamine;3-[4-(3-propoxyphenyl)-1H-benzimidazol-2-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;vanadium
CID 159735494
5-(1H-pyrazol-4-yl)-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 136942954
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034791

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine?
The IUPAC name of 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine (CID 151981234) is 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine.
What is the SMILES notation for 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine?
The canonical SMILES for 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine is NCCOc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(Cl)n6)cc45)nc23)c1.
What is the InChIKey of 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine?
The InChIKey is UCSGTMVKUFUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN7O/c27-23-14-29-13-22(30-23)16-7-8-20-19(12-16)25(34-33-20)26-31-21-6-2-5-18(24(21)32-26)15-3-1-4-17(11-15)35-10-9-28/h1-8,11-14H,9-10,28H2,(H,31,32)(H,33,34).
What are the key properties of 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine?
2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine has a molecular weight of 481.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenoxy]ethanamine is sourced from PubChem (CID 151981234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).