3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C19H33ClN8O — CID 59641701

IUPAC3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN8O/c1-2-3-10-28-11-7-13(8-12-28)6-4-5-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h13H,2-12H2,1H3,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyXJIKDWLROSASON-UHFFFAOYSA-N
MW424.98 g/mol
LogP2.02
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59641701) has the molecular formula C19H33ClN8O and a molecular weight of 424.98 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59641701
Molecular FormulaC19H33ClN8O
Molecular Weight424.98 g/mol
Exact Mass424.25
IUPAC Name3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN8O/c1-2-3-10-28-11-7-13(8-12-28)6-4-5-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h13H,2-12H2,1H3,(H4,21,22,26)(H3,23,24,27,29)
InChIKeyXJIKDWLROSASON-UHFFFAOYSA-N
XLogP2.02
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 52.02
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-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 89302969
3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468294
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-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468250
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
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 143031399
3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641724
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11540246
3,5-diamino-6-chloro-N-[N'-[4-[1-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 24872949
3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 58387231
3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24737832

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59641701) is 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is XJIKDWLROSASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClN8O/c1-2-3-10-28-11-7-13(8-12-28)6-4-5-9-24-19(23)27-18(29)14-16(21)26-17(22)15(20)25-14/h13H,2-12H2,1H3,(H4,21,22,26)(H3,23,24,27,29).
What are the key properties of 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 424.98 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59641701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).