3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

C20H37Cl4N9O2 — CID 11319152

IUPAC3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)CCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C20H34ClN9O2.3ClH/c21-16-18(24)28-17(23)15(27-16)19(32)29-20(25)26-9-3-1-5-13-7-11-30(12-8-13)10-4-2-6-14(22)31;;;/h13H,1-12H2,(H2,22,31)(H4,23,24,28)(H3,25,26,29,32);3*1H
InChIKeyNDRWMZQLIJSGPI-UHFFFAOYSA-N
MW577.39 g/mol
LogP2.14
Rot. Bonds11

About 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride

3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (PubChem CID 11319152) has the molecular formula C20H37Cl4N9O2 and a molecular weight of 577.39 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
PubChem CID11319152
Molecular FormulaC20H37Cl4N9O2
Molecular Weight577.39 g/mol
Exact Mass575.18
IUPAC Name3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NC(=O)CCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C20H34ClN9O2.3ClH/c21-16-18(24)28-17(23)15(27-16)19(32)29-20(25)26-9-3-1-5-13-7-11-30(12-8-13)10-4-2-6-14(22)31;;;/h13H,1-12H2,(H2,22,31)(H4,23,24,28)(H3,25,26,29,32);3*1H
InChIKeyNDRWMZQLIJSGPI-UHFFFAOYSA-N
XLogP2.14
TPSA191.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.39
LogP ≤ 52.14
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-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (CID 11319152) is 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NC(=O)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-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The InChIKey is NDRWMZQLIJSGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN9O2.3ClH/c21-16-18(24)28-17(23)15(27-16)19(32)29-20(25)26-9-3-1-5-13-7-11-30(12-8-13)10-4-2-6-14(22)31;;;/h13H,1-12H2,(H2,22,31)(H4,23,24,28)(H3,25,26,29,32);3*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride has a molecular weight of 577.39 g/mol, XLogP of 2.14, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).