6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine

C21H25N7O3 — CID 157041590

IUPAC6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2cc(C(C)(C)C)n(COO)n2)nc2ccc(Oc3ccnc(N)c3)cc21
InChIInChI=1S/C21H25N7O3/c1-21(2,3)17-11-19(26-28(17)12-30-29)25-20-24-15-6-5-13(9-16(15)27(20)4)31-14-7-8-23-18(22)10-14/h5-11,29H,12H2,1-4H3,(H2,22,23)(H,24,25,26)
InChIKeyMSDSWDBIMVTXJQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.03
Rot. Bonds6

About 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine

6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine (PubChem CID 157041590) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine
PubChem CID157041590
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2cc(C(C)(C)C)n(COO)n2)nc2ccc(Oc3ccnc(N)c3)cc21
InChIInChI=1S/C21H25N7O3/c1-21(2,3)17-11-19(26-28(17)12-30-29)25-20-24-15-6-5-13(9-16(15)27(20)4)31-14-7-8-23-18(22)10-14/h5-11,29H,12H2,1-4H3,(H2,22,23)(H,24,25,26)
InChIKeyMSDSWDBIMVTXJQ-UHFFFAOYSA-N
XLogP4.03
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157042111
1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167577306
1-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167545220
N-[4-[2-[[6-(2-hydroxyethylamino)-2-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 166834017
N-[4-[2-[[5-tert-butyl-1-(cyanomethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 157041548
N-[4-[2-[[5-tert-butyl-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 157041676
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969
5-[(2-amino-4-pyridinyl)oxy]-2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazole-4-carbonitrile
CID 157042133
N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 157042119
1-[4-[2-[[5-tert-butyl-1-[[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167651984
3-[[6-[(2-amino-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]amino]-5-cyclopropyl-1-(oxolan-3-ylmethyl)pyridin-2-one
CID 157042249
4-[2-(4-bromoanilino)-3-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
CID 167038422

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine?
The IUPAC name of 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine (CID 157041590) is 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine?
The canonical SMILES for 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine is Cn1c(Nc2cc(C(C)(C)C)n(COO)n2)nc2ccc(Oc3ccnc(N)c3)cc21.
What is the InChIKey of 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine?
The InChIKey is MSDSWDBIMVTXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-21(2,3)17-11-19(26-28(17)12-30-29)25-20-24-15-6-5-13(9-16(15)27(20)4)31-14-7-8-23-18(22)10-14/h5-11,29H,12H2,1-4H3,(H2,22,23)(H,24,25,26).
What are the key properties of 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine?
6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine has a molecular weight of 423.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 157041590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).