N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane

C25H32N8O3 — CID 157437647

IUPACN-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane
SMILESC.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1
InChIInChI=1S/C24H28N8O3.CH4/c1-6-25-23(34)30-22-28-18-10-14(32-12-19(27-13-32)21(33)31-24(2,3)4)9-16(20(18)29-22)17-11-15(35-5)7-8-26-17;/h7-13H,6H2,1-5H3,(H,31,33)(H3,25,28,29,30,34);1H4
InChIKeyBRHIDLKATUEVCP-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.12
Rot. Bonds6

About N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane

N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane (PubChem CID 157437647) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane.

Molecular Properties

Compound NameN-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane
PubChem CID157437647
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC NameN-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane
SMILESC.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1
InChIInChI=1S/C24H28N8O3.CH4/c1-6-25-23(34)30-22-28-18-10-14(32-12-19(27-13-32)21(33)31-24(2,3)4)9-16(20(18)29-22)17-11-15(35-5)7-8-26-17;/h7-13H,6H2,1-5H3,(H,31,33)(H3,25,28,29,30,34);1H4
InChIKeyBRHIDLKATUEVCP-UHFFFAOYSA-N
XLogP4.12
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 157389494
ethyl N-[6-[4-(1-phenylethenylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 89207705
ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 162202937
1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 163506723
1-[6-[4-(dimethylphosphorylmethyl)imidazol-1-yl]-1H-benzimidazol-2-yl]-3-ethylurea
CID 21366041
1-ethyl-3-(6-methoxy-4-pyrazol-1-yl-1H-benzimidazol-2-yl)urea
CID 16717969
1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 16718075
1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 67764910
ethyl N-[6-(4-formylimidazol-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 88894512
1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 88562201
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane?
The IUPAC name of N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane (CID 157437647) is N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane.
What is the SMILES notation for N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane?
The canonical SMILES for N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane is C.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-n3cnc(C(=O)NC(C)(C)C)c3)cc2[nH]1.
What is the InChIKey of N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane?
The InChIKey is BRHIDLKATUEVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3.CH4/c1-6-25-23(34)30-22-28-18-10-14(32-12-19(27-13-32)21(33)31-24(2,3)4)9-16(20(18)29-22)17-11-15(35-5)7-8-26-17;/h7-13H,6H2,1-5H3,(H,31,33)(H3,25,28,29,30,34);1H4.
What are the key properties of N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane?
N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane has a molecular weight of 492.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane is sourced from PubChem (CID 157437647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).