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

C19H32ClN9O2 — CID 59641687

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCCNC(=O)N1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H32ClN9O2/c1-2-8-25-19(31)29-10-6-12(7-11-29)5-3-4-9-24-18(23)28-17(30)13-15(21)27-16(22)14(20)26-13/h12H,2-11H2,1H3,(H,25,31)(H4,21,22,27)(H3,23,24,28,30)
InChIKeyPFFVDROEUJXRNF-UHFFFAOYSA-N
MW453.98 g/mol
LogP1.34
Rot. Bonds8

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

3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641687) has the molecular formula C19H32ClN9O2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641687
Molecular FormulaC19H32ClN9O2
Molecular Weight453.98 g/mol
Exact Mass453.24
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCCNC(=O)N1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C19H32ClN9O2/c1-2-8-25-19(31)29-10-6-12(7-11-29)5-3-4-9-24-18(23)28-17(30)13-15(21)27-16(22)14(20)26-13/h12H,2-11H2,1H3,(H,25,31)(H4,21,22,27)(H3,23,24,28,30)
InChIKeyPFFVDROEUJXRNF-UHFFFAOYSA-N
XLogP1.34
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641687) is 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCNC(=O)N1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is PFFVDROEUJXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN9O2/c1-2-8-25-19(31)29-10-6-12(7-11-29)5-3-4-9-24-18(23)28-17(30)13-15(21)27-16(22)14(20)26-13/h12H,2-11H2,1H3,(H,25,31)(H4,21,22,27)(H3,23,24,28,30).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 453.98 g/mol, XLogP of 1.34, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[1-(propylcarbamoyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).