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

C18H31ClN8O2 — CID 11178737

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCC1CCN(CCCO)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H31ClN8O2/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-7-2-1-4-12-5-9-27(10-6-12)8-3-11-28/h12,28H,1-11H2,(H4,20,21,25)(H3,22,23,26,29)
InChIKeyHUVCYFJVRFWJGJ-UHFFFAOYSA-N
MW426.95 g/mol
LogP0.60
Rot. Bonds9

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

3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11178737) has the molecular formula C18H31ClN8O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11178737
Molecular FormulaC18H31ClN8O2
Molecular Weight426.95 g/mol
Exact Mass426.23
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCC1CCN(CCCO)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C18H31ClN8O2/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-7-2-1-4-12-5-9-27(10-6-12)8-3-11-28/h12,28H,1-11H2,(H4,20,21,25)(H3,22,23,26,29)
InChIKeyHUVCYFJVRFWJGJ-UHFFFAOYSA-N
XLogP0.60
TPSA168.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 50.60
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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Related Compounds

4-(((((3,5-Diamino-6-chloropyrazinyl)carbonyl)amino)iminomethyl)amino)-2,2,6,6-tetramethyl-1-piperidinyloxy
CID 125202
3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
CID 11156897
3,5-diamino-N-[N'-[4-[1-(3-aminopropyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11156898
3,5-diamino-N-[N'-[4-[4-(5-amino-5-oxopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11215333
3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
CID 11238817
3,5-diamino-6-chloro-N-[N'-[4-[4-[5-(diaminomethylideneamino)pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11238818
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(diaminomethylideneamino)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11305902
3,5-diamino-N-[N'-[4-[4-(5-aminopentyl)piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11319023
3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;trihydrochloride
CID 11319152
3,5-diamino-N-[N'-[4-[1-(5-amino-5-oxopentyl)piperidin-4-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11319153
tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11354362
3,5-diamino-6-chloro-N-[N'-[4-[1-[3-(diaminomethylideneamino)propyl]piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide;trihydrochloride
CID 11444572

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11178737) is 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCC1CCN(CCCO)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is HUVCYFJVRFWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN8O2/c19-14-16(21)25-15(20)13(24-14)17(29)26-18(22)23-7-2-1-4-12-5-9-27(10-6-12)8-3-11-28/h12,28H,1-11H2,(H4,20,21,25)(H3,22,23,26,29).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[1-(3-hydroxypropyl)piperidin-4-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).