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

C17H30ClN9O — CID 11477934

IUPAC3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN9O/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)
InChIKeyAOOQVQUEKVIZGD-UHFFFAOYSA-N
MW411.94 g/mol
LogP0.18
Rot. Bonds8

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

3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 11477934) has the molecular formula C17H30ClN9O and a molecular weight of 411.94 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID11477934
Molecular FormulaC17H30ClN9O
Molecular Weight411.94 g/mol
Exact Mass411.23
IUPAC Name3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C17H30ClN9O/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)
InChIKeyAOOQVQUEKVIZGD-UHFFFAOYSA-N
XLogP0.18
TPSA174.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 50.18
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?
The IUPAC name of 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 11477934) is 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is 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?
The InChIKey is AOOQVQUEKVIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN9O/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).
What are the key properties of 3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[1-(2-aminoethyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 411.94 g/mol, XLogP of 0.18, 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 is sourced from PubChem (CID 11477934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).