N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide

C26H34N8O3 — CID 143015958

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(CONOC(C)(C)C)C3)ncc2C)Nc2ccccc21
InChIInChI=1S/C26H34N8O3/c1-6-34-21-10-8-7-9-20(21)29-23(34)19(13-27)22-17(2)14-28-25(30-22)31-24(35)18-11-12-33(15-18)16-36-32-37-26(3,4)5/h7-10,14,18,29,32H,6,11-12,15-16H2,1-5H3,(H,28,30,31,35)/b23-19+
InChIKeyPIQNXJZXFKFOHD-FCDQGJHFSA-N
MW506.61 g/mol
LogP3.40
Rot. Bonds8

About N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide (PubChem CID 143015958) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide
PubChem CID143015958
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(CONOC(C)(C)C)C3)ncc2C)Nc2ccccc21
InChIInChI=1S/C26H34N8O3/c1-6-34-21-10-8-7-9-20(21)29-23(34)19(13-27)22-17(2)14-28-25(30-22)31-24(35)18-11-12-33(15-18)16-36-32-37-26(3,4)5/h7-10,14,18,29,32H,6,11-12,15-16H2,1-5H3,(H,28,30,31,35)/b23-19+
InChIKeyPIQNXJZXFKFOHD-FCDQGJHFSA-N
XLogP3.40
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S,7R)-N-[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 69439058
tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 58955232
(4R)-4-[[4-[cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]sulfonyl-5-methylpyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylic acid
CID 69460033
N-[4-[cyano-(1-ethylbenzimidazol-2-yl)methyl]-5-methylpyrimidin-2-yl]cyclopentanecarboxamide
CID 91421437
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
CID 52947701
1-[2-(4-cyanophenoxy)ethyl]-N-phenylpiperidine-3-carboxamide
CID 42926355
N-[7-(5-cyano-3-pyridinyl)quinazolin-2-yl]-1-methylpiperidine-4-carboxamide
CID 138587041
ethyl 3-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 46578071
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
N-tert-butyl-1-(2-cyano-3-pyridinyl)pyrrolidine-3-carboxamide
CID 155974197
N-(5-chloro-2-pyridinyl)-1-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 55856601

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide (CID 143015958) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(CONOC(C)(C)C)C3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide?
The InChIKey is PIQNXJZXFKFOHD-FCDQGJHFSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-6-34-21-10-8-7-9-20(21)29-23(34)19(13-27)22-17(2)14-28-25(30-22)31-24(35)18-11-12-33(15-18)16-36-32-37-26(3,4)5/h7-10,14,18,29,32H,6,11-12,15-16H2,1-5H3,(H,28,30,31,35)/b23-19+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-1-[[(2-methylpropan-2-yl)oxyamino]oxymethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 143015958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).