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

C19H33ClN10O2 — CID 11215333

IUPAC3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN10O2/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32)
InChIKeyKDNPWIZSMNRAKT-UHFFFAOYSA-N
MW468.99 g/mol
LogP-0.61
Rot. Bonds11

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

3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 11215333) has the molecular formula C19H33ClN10O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID11215333
Molecular FormulaC19H33ClN10O2
Molecular Weight468.99 g/mol
Exact Mass468.25
IUPAC Name3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H33ClN10O2/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32)
InChIKeyKDNPWIZSMNRAKT-UHFFFAOYSA-N
XLogP-0.61
TPSA194.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 11215333) is 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)CCCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is KDNPWIZSMNRAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClN10O2/c20-15-17(23)27-16(22)14(26-15)18(32)28-19(24)25-6-2-4-8-30-11-9-29(10-12-30)7-3-1-5-13(21)31/h1-12H2,(H2,21,31)(H4,22,23,27)(H3,24,25,28,32).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 468.99 g/mol, XLogP of -0.61, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 11215333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).