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

C17H33Cl4N9O — CID 11477933

IUPAC3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN9O.3ClH/c18-13-15(21)25-14(20)12(24-13)16(28)26-17(22)23-7-2-1-3-11-4-8-27(9-5-11)10-6-19;;;/h11H,1-10,19H2,(H4,20,21,25)(H3,22,23,26,28);3*1H
InChIKeyYWSKFGDSEMGCDK-UHFFFAOYSA-N
MW521.33 g/mol
LogP1.45
Rot. Bonds8

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

3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (PubChem CID 11477933) has the molecular formula C17H33Cl4N9O and a molecular weight of 521.33 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
PubChem CID11477933
Molecular FormulaC17H33Cl4N9O
Molecular Weight521.33 g/mol
Exact Mass519.16
IUPAC Name3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.NCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN9O.3ClH/c18-13-15(21)25-14(20)12(24-13)16(28)26-17(22)23-7-2-1-3-11-4-8-27(9-5-11)10-6-19;;;/h11H,1-10,19H2,(H4,20,21,25)(H3,22,23,26,28);3*1H
InChIKeyYWSKFGDSEMGCDK-UHFFFAOYSA-N
XLogP1.45
TPSA174.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.33
LogP ≤ 51.45
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-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The IUPAC name of 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride (CID 11477933) is 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is Cl.Cl.Cl.NCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
The InChIKey is YWSKFGDSEMGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN9O.3ClH/c18-13-15(21)25-14(20)12(24-13)16(28)26-17(22)23-7-2-1-3-11-4-8-27(9-5-11)10-6-19;;;/h11H,1-10,19H2,(H4,20,21,25)(H3,22,23,26,28);3*1H.
What are the key properties of 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride?
3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride has a molecular weight of 521.33 g/mol, XLogP of 1.45, 8 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-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 11477933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).