3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide

C21H31ClN8O2 — CID 44513784

IUPAC3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCc1ccc(OC)cc1)[C@@H](CCC)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H31ClN8O2/c1-3-5-14(12-27-20(31)16-18(23)29-19(24)17(22)28-16)30(21(25)26)11-4-6-13-7-9-15(32-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H3,25,26)(H,27,31)(H4,23,24,29)/t14-/m0/s1
InChIKeyNMGYQSQCYGTWEZ-AWEZNQCLSA-N
MW462.99 g/mol
LogP2.03
Rot. Bonds11

About 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide (PubChem CID 44513784) has the molecular formula C21H31ClN8O2 and a molecular weight of 462.99 g/mol. Its IUPAC name is 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
PubChem CID44513784
Molecular FormulaC21H31ClN8O2
Molecular Weight462.99 g/mol
Exact Mass462.23
IUPAC Name3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCc1ccc(OC)cc1)[C@@H](CCC)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H31ClN8O2/c1-3-5-14(12-27-20(31)16-18(23)29-19(24)17(22)28-16)30(21(25)26)11-4-6-13-7-9-15(32-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H3,25,26)(H,27,31)(H4,23,24,29)/t14-/m0/s1
InChIKeyNMGYQSQCYGTWEZ-AWEZNQCLSA-N
XLogP2.03
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 89132036
3,5-diamino-N-[(2R)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 89132035
4-[3-[[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-dimethylazaniumyl]propyl]phenolate
CID 44548970
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
CID 123567905
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide
CID 137445546
[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 137440340
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-trimethylazanium
CID 57389653
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
CID 88860191
(2S)-2-[carbamimidoyl-[3-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]propyl]amino]pentanamide;hydrochloride
CID 69001032
tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate
CID 91245633

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide (CID 44513784) is 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide is [H]/N=C(\N)N(CCCc1ccc(OC)cc1)[C@@H](CCC)CNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is NMGYQSQCYGTWEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H31ClN8O2/c1-3-5-14(12-27-20(31)16-18(23)29-19(24)17(22)28-16)30(21(25)26)11-4-6-13-7-9-15(32-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H3,25,26)(H,27,31)(H4,23,24,29)/t14-/m0/s1.
What are the key properties of 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 462.99 g/mol, XLogP of 2.03, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 44513784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).