3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C22H29ClN8O2 — CID 59750557

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(C(=O)N2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H29ClN8O2/c23-17-19(25)29-18(24)16(28-17)20(32)30-22(26)27-11-3-2-6-14-7-9-15(10-8-14)21(33)31-12-4-1-5-13-31/h7-10H,1-6,11-13H2,(H4,24,25,29)(H3,26,27,30,32)
InChIKeyDPKFPOXNMALJKE-UHFFFAOYSA-N
MW472.98 g/mol
LogP1.99
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59750557) has the molecular formula C22H29ClN8O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59750557
Molecular FormulaC22H29ClN8O2
Molecular Weight472.98 g/mol
Exact Mass472.21
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(C(=O)N2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H29ClN8O2/c23-17-19(25)29-18(24)16(28-17)20(32)30-22(26)27-11-3-2-6-14-7-9-15(10-8-14)21(33)31-12-4-1-5-13-31/h7-10H,1-6,11-13H2,(H4,24,25,29)(H3,26,27,30,32)
InChIKeyDPKFPOXNMALJKE-UHFFFAOYSA-N
XLogP1.99
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 51.99
H-Bond Donors ≤ 54
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'}

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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-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 130433494
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430
2-piperidin-1-ylethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 11584763
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'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750587
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-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148639
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
3,5-diamino-6-chloro-N-[N'-[4-[4-[(diaminomethylideneamino)-ethylamino]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 90988050
3,5-diamino-N-[N'-[5-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468243

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59750557) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(C(=O)N2CCCCC2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is DPKFPOXNMALJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O2/c23-17-19(25)29-18(24)16(28-17)20(32)30-22(26)27-11-3-2-6-14-7-9-15(10-8-14)21(33)31-12-4-1-5-13-31/h7-10H,1-6,11-13H2,(H4,24,25,29)(H3,26,27,30,32).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(piperidine-1-carbonyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59750557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).