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

C18H30ClN13O — CID 11540246

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCN1CCN(CCCc2nn[nH]n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H30ClN13O/c19-14-16(21)25-15(20)13(24-14)17(33)26-18(22)23-5-1-2-6-31-8-10-32(11-9-31)7-3-4-12-27-29-30-28-12/h1-11H2,(H4,20,21,25)(H3,22,23,26,33)(H,27,28,29,30)
InChIKeyJMKLKPYFLGCWLK-UHFFFAOYSA-N
MW479.98 g/mol
LogP-1.12
Rot. Bonds10

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11540246) has the molecular formula C18H30ClN13O and a molecular weight of 479.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11540246
Molecular FormulaC18H30ClN13O
Molecular Weight479.98 g/mol
Exact Mass479.24
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCN1CCN(CCCc2nn[nH]n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H30ClN13O/c19-14-16(21)25-15(20)13(24-14)17(33)26-18(22)23-5-1-2-6-31-8-10-32(11-9-31)7-3-4-12-27-29-30-28-12/h1-11H2,(H4,20,21,25)(H3,22,23,26,33)(H,27,28,29,30)
InChIKeyJMKLKPYFLGCWLK-UHFFFAOYSA-N
XLogP-1.12
TPSA206.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 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) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCN1CCN(CCCc2nn[nH]n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is JMKLKPYFLGCWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN13O/c19-14-16(21)25-15(20)13(24-14)17(33)26-18(22)23-5-1-2-6-31-8-10-32(11-9-31)7-3-4-12-27-29-30-28-12/h1-11H2,(H4,20,21,25)(H3,22,23,26,33)(H,27,28,29,30).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 479.98 g/mol, XLogP of -1.12, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).