2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone

C29H33ClN6O2 — CID 161210208

IUPAC2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1cc(Nc2nc3cc(Oc4ccnc(CC(=O)N5CCN(C)CC5)c4)ccc3n2C)ccc1Cl
InChIInChI=1S/C29H33ClN6O2/c1-19(2)24-16-20(5-7-25(24)30)32-29-33-26-18-22(6-8-27(26)35(29)4)38-23-9-10-31-21(15-23)17-28(37)36-13-11-34(3)12-14-36/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,32,33)
InChIKeyUWDDENVNAHEWKA-UHFFFAOYSA-N
MW533.08 g/mol
LogP5.60
Rot. Bonds7

About 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 161210208) has the molecular formula C29H33ClN6O2 and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID161210208
Molecular FormulaC29H33ClN6O2
Molecular Weight533.08 g/mol
Exact Mass532.24
IUPAC Name2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1cc(Nc2nc3cc(Oc4ccnc(CC(=O)N5CCN(C)CC5)c4)ccc3n2C)ccc1Cl
InChIInChI=1S/C29H33ClN6O2/c1-19(2)24-16-20(5-7-25(24)30)32-29-33-26-18-22(6-8-27(26)35(29)4)38-23-9-10-31-21(15-23)17-28(37)36-13-11-34(3)12-14-36/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,32,33)
InChIKeyUWDDENVNAHEWKA-UHFFFAOYSA-N
XLogP5.60
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.08
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790128
1-[4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158851241
1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one
CID 148735677
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313
2-[4-[2-(4-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 22041271
ethyl 2-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159027962
4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 159595230
piperidin-4-yl 2-[4-[2-(4-fluoro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159152196
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198
N-[4-[2-(4-chloro-3-propan-2-ylanilino)-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 69034357
1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 161256236

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 161210208) is 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)c1cc(Nc2nc3cc(Oc4ccnc(CC(=O)N5CCN(C)CC5)c4)ccc3n2C)ccc1Cl.
What is the InChIKey of 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UWDDENVNAHEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2/c1-19(2)24-16-20(5-7-25(24)30)32-29-33-26-18-22(6-8-27(26)35(29)4)38-23-9-10-31-21(15-23)17-28(37)36-13-11-34(3)12-14-36/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 533.08 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 161210208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).