3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C18H31ClN10O2 — CID 59641727

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C18H31ClN10O2/c1-2-5-24-18(31)29-10-8-28(9-11-29)7-4-3-6-23-17(22)27-16(30)12-14(20)26-15(21)13(19)25-12/h2-11H2,1H3,(H,24,31)(H4,20,21,26)(H3,22,23,27,30)
InChIKeyPODZFFRJQZRFPR-UHFFFAOYSA-N
MW454.97 g/mol
LogP-0.14
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641727) has the molecular formula C18H31ClN10O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641727
Molecular FormulaC18H31ClN10O2
Molecular Weight454.97 g/mol
Exact Mass454.23
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C18H31ClN10O2/c1-2-5-24-18(31)29-10-8-28(9-11-29)7-4-3-6-23-17(22)27-16(30)12-14(20)26-15(21)13(19)25-12/h2-11H2,1H3,(H,24,31)(H4,20,21,26)(H3,22,23,27,30)
InChIKeyPODZFFRJQZRFPR-UHFFFAOYSA-N
XLogP-0.14
TPSA180.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641727) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCNC(=O)N1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is PODZFFRJQZRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN10O2/c1-2-5-24-18(31)29-10-8-28(9-11-29)7-4-3-6-23-17(22)27-16(30)12-14(20)26-15(21)13(19)25-12/h2-11H2,1H3,(H,24,31)(H4,20,21,26)(H3,22,23,27,30).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 454.97 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(propylcarbamoyl)piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).