3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

C20H24ClN7O2 — CID 88964526

IUPAC3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESC/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCOCc1ccccc1
InChIInChI=1S/C20H24ClN7O2/c1-12(7-8-30-11-13-5-3-2-4-6-13)9-14-10-24-20(25-14)28-19(29)15-17(22)27-18(23)16(21)26-15/h2-6,9,14H,7-8,10-11H2,1H3,(H4,22,23,27)(H2,24,25,28,29)/b12-9+/t14-/m0/s1
InChIKeyYSCJIMFDUMRFFD-TZIYXEQSSA-N
MW429.91 g/mol
LogP1.91
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (PubChem CID 88964526) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
PubChem CID88964526
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC Name3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESC/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCOCc1ccccc1
InChIInChI=1S/C20H24ClN7O2/c1-12(7-8-30-11-13-5-3-2-4-6-13)9-14-10-24-20(25-14)28-19(29)15-17(22)27-18(23)16(21)26-15/h2-6,9,14H,7-8,10-11H2,1H3,(H4,22,23,27)(H2,24,25,28,29)/b12-9+/t14-/m0/s1
InChIKeyYSCJIMFDUMRFFD-TZIYXEQSSA-N
XLogP1.91
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 74942409
3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 88964614
benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate
CID 59334222
3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 59334226
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate
CID 88901678
3,5-diamino-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-chloropyrazine-2-carboxamide
CID 86656628
3,5-diamino-6-chloro-N-[(5R)-5-[4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]but-1-en-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 143816561
(1E)-1-[amino-[2-(3,5-diamino-6-chloropyrazine-2-carbonyl)hydrazinyl]methylidene]-2-(3-phenylpropyl)guanidine
CID 57343904
2-(2-methyl-4-phenylmethoxybut-1-enyl)-3,4-dihydro-2H-chromene
CID 134834754
3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 90073426
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11646674

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (CID 88964526) is 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is C/C(=C\[C@H]1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)CCOCc1ccccc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is YSCJIMFDUMRFFD-TZIYXEQSSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-12(7-8-30-11-13-5-3-2-4-6-13)9-14-10-24-20(25-14)28-19(29)15-17(22)27-18(23)16(21)26-15/h2-6,9,14H,7-8,10-11H2,1H3,(H4,22,23,27)(H2,24,25,28,29)/b12-9+/t14-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).