3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C23H27ClN8O2 — CID 131971073

IUPAC3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1
InChIInChI=1S/C23H27ClN8O2/c24-19-21(27)31-20(26)18(30-19)22(34)32-23(28)29-10-2-1-3-13-4-7-16-12-14(6-9-17(25)33)5-8-15(16)11-13/h4-5,7-8,11-12H,1-3,6,9-10H2,(H2,25,33)(H4,26,27,31)(H3,28,29,32,34)
InChIKeyNVKUIZZUQPIAGJ-UHFFFAOYSA-N
MW482.98 g/mol
LogP1.93
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 131971073) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID131971073
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1
InChIInChI=1S/C23H27ClN8O2/c24-19-21(27)31-20(26)18(30-19)22(34)32-23(28)29-10-2-1-3-13-4-7-16-12-14(6-9-17(25)33)5-8-15(16)11-13/h4-5,7-8,11-12H,1-3,6,9-10H2,(H2,25,33)(H4,26,27,31)(H3,28,29,32,34)
InChIKeyNVKUIZZUQPIAGJ-UHFFFAOYSA-N
XLogP1.93
TPSA188.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-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-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 20760146
3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
CID 87145424
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-N-[N'-[4-[4-[(2-amino-2-oxoethyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11590131
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 130433494
3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10072318
3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750587
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11646674
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 131971073) is 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)CCc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is NVKUIZZUQPIAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c24-19-21(27)31-20(26)18(30-19)22(34)32-23(28)29-10-2-1-3-13-4-7-16-12-14(6-9-17(25)33)5-8-15(16)11-13/h4-5,7-8,11-12H,1-3,6,9-10H2,(H2,25,33)(H4,26,27,31)(H3,28,29,32,34).
What are the key properties of 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 482.98 g/mol, XLogP of 1.93, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 131971073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).