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

C18H33Cl3N8O2 — CID 87767579

IUPAC3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(CCCCC1CCN(CCCO)CC1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H31ClN8O2.2ClH/c19-14-16(21)25-15(20)13(24-14)17(29)27(18(22)23)8-2-1-4-12-5-9-26(10-6-12)7-3-11-28;;/h12,28H,1-11H2,(H3,22,23)(H4,20,21,25);2*1H
InChIKeyROCHISILUAXPDQ-UHFFFAOYSA-N
MW499.88 g/mol
LogP1.74
Rot. Bonds9

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

3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride (PubChem CID 87767579) has the molecular formula C18H33Cl3N8O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride
PubChem CID87767579
Molecular FormulaC18H33Cl3N8O2
Molecular Weight499.88 g/mol
Exact Mass498.18
IUPAC Name3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(CCCCC1CCN(CCCO)CC1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H31ClN8O2.2ClH/c19-14-16(21)25-15(20)13(24-14)17(29)27(18(22)23)8-2-1-4-12-5-9-26(10-6-12)7-3-11-28;;/h12,28H,1-11H2,(H3,22,23)(H4,20,21,25);2*1H
InChIKeyROCHISILUAXPDQ-UHFFFAOYSA-N
XLogP1.74
TPSA171.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 51.74
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-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride?
The IUPAC name of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride (CID 87767579) is 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(CCCCC1CCN(CCCO)CC1)C(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride?
The InChIKey is ROCHISILUAXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN8O2.2ClH/c19-14-16(21)25-15(20)13(24-14)17(29)27(18(22)23)8-2-1-4-12-5-9-26(10-6-12)7-3-11-28;;/h12,28H,1-11H2,(H3,22,23)(H4,20,21,25);2*1H.
What are the key properties of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride?
3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride has a molecular weight of 499.88 g/mol, XLogP of 1.74, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]pyrazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87767579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).