N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide

C28H30N6O — CID 146457659

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(C)c2)c1
InChIInChI=1S/C28H30N6O/c1-18-6-8-31-25(12-18)26(21-4-5-21)32-27(35)24-15-20(17-34-11-10-33(3)28(34)29)14-23(16-24)22-7-9-30-19(2)13-22/h6-16,21,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+
InChIKeyLKWYATRPXRPKLX-ZQHSETAFSA-N
MW466.59 g/mol
LogP4.31
Rot. Bonds7

About N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide (PubChem CID 146457659) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide
PubChem CID146457659
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(C)c2)c1
InChIInChI=1S/C28H30N6O/c1-18-6-8-31-25(12-18)26(21-4-5-21)32-27(35)24-15-20(17-34-11-10-33(3)28(34)29)14-23(16-24)22-7-9-30-19(2)13-22/h6-16,21,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+
InChIKeyLKWYATRPXRPKLX-ZQHSETAFSA-N
XLogP4.31
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide with MolForge

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Related Compounds

BPKDi
CID 46901383
5-tert-butyl-1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 2801003
N-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]pyridine-4-Carboxamide
CID 11582999
3-Methyl-n-(1-oxy-3',4',5',6'-tetrahydro-2'h-(2,4'-bipyridine)-1'-ylmethyl)benzamide
CID 16094676
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
4-(2-Cyclohexylaminopyridin-4-yl)-6-(piperazin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 46901212
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-Piperazin-1-yl-6-[2-(propan-2-ylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46901542
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]benzamide
CID 118057678
2-[3-[4-(2-cyclopropylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10621397
N-Ethyl-4-[phenyl-(8-pyridin-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44307066

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide (CID 146457659) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccnc(C)c2)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
The InChIKey is LKWYATRPXRPKLX-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H30N6O/c1-18-6-8-31-25(12-18)26(21-4-5-21)32-27(35)24-15-20(17-34-11-10-33(3)28(34)29)14-23(16-24)22-7-9-30-19(2)13-22/h6-16,21,26,29H,4-5,17H2,1-3H3,(H,32,35)/b29-28+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 466.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 146457659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).