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

C16H27ClN8O — CID 89302969

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C16H27ClN8O/c1-25-8-5-10(6-9-25)4-2-3-7-21-16(20)24-15(26)11-13(18)23-14(19)12(17)22-11/h10H,2-9H2,1H3,(H4,18,19,23)(H3,20,21,24,26)
InChIKeyKBNZCOQQWKDUSX-UHFFFAOYSA-N
MW382.90 g/mol
LogP0.85
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 89302969) has the molecular formula C16H27ClN8O and a molecular weight of 382.90 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID89302969
Molecular FormulaC16H27ClN8O
Molecular Weight382.90 g/mol
Exact Mass382.20
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
InChIInChI=1S/C16H27ClN8O/c1-25-8-5-10(6-9-25)4-2-3-7-21-16(20)24-15(26)11-13(18)23-14(19)12(17)22-11/h10H,2-9H2,1H3,(H4,18,19,23)(H3,20,21,24,26)
InChIKeyKBNZCOQQWKDUSX-UHFFFAOYSA-N
XLogP0.85
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 50.85
H-Bond Donors ≤ 54
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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Related Compounds

3,5-diamino-N-[N'-[4-(1-butylpiperidin-4-yl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641701
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
3,5-diamino-N-[N'-[5-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468243
3,5-diamino-N-[N'-[4-[4-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468294
3,5-diamino-N-[N'-[3-[[1-[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]propyl]piperidin-4-yl]amino]propyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468250
3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 143031399
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 159356412
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714739
3,5-diamino-N-[N'-(9-aminononyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11575881
3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59641724
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(2H-tetrazol-5-yl)propyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11540246

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 89302969) is 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide is CN1CCC(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-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is KBNZCOQQWKDUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN8O/c1-25-8-5-10(6-9-25)4-2-3-7-21-16(20)24-15(26)11-13(18)23-14(19)12(17)22-11/h10H,2-9H2,1H3,(H4,18,19,23)(H3,20,21,24,26).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(1-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 382.90 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 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-methylpiperidin-4-yl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 89302969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).