N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide

C22H22N8O2 — CID 24971306

IUPACN-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
InChIKeyXTMGTPTXHXWURI-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.84
Rot. Bonds6

About N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide

N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide (PubChem CID 24971306) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide
PubChem CID24971306
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC NameN-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
InChIKeyXTMGTPTXHXWURI-UHFFFAOYSA-N
XLogP2.84
TPSA129.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide (CID 24971306) is N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide?
The InChIKey is XTMGTPTXHXWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32).
What are the key properties of N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide?
N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide is sourced from PubChem (CID 24971306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).