3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide

C22H32ClN7O2 — CID 89132036

IUPAC3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
SMILESC=C(N)N(CCCc1ccc(OC)cc1)[C@@H](CCC)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H32ClN7O2/c1-4-6-16(13-27-22(31)18-20(25)29-21(26)19(23)28-18)30(14(2)24)12-5-7-15-8-10-17(32-3)11-9-15/h8-11,16H,2,4-7,12-13,24H2,1,3H3,(H,27,31)(H4,25,26,29)/t16-/m0/s1
InChIKeyJDZKXCHTGCETOK-INIZCTEOSA-N
MW462.00 g/mol
LogP2.57
Rot. Bonds12

About 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide (PubChem CID 89132036) has the molecular formula C22H32ClN7O2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
PubChem CID89132036
Molecular FormulaC22H32ClN7O2
Molecular Weight462.00 g/mol
Exact Mass461.23
IUPAC Name3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
SMILESC=C(N)N(CCCc1ccc(OC)cc1)[C@@H](CCC)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H32ClN7O2/c1-4-6-16(13-27-22(31)18-20(25)29-21(26)19(23)28-18)30(14(2)24)12-5-7-15-8-10-17(32-3)11-9-15/h8-11,16H,2,4-7,12-13,24H2,1,3H3,(H,27,31)(H4,25,26,29)/t16-/m0/s1
InChIKeyJDZKXCHTGCETOK-INIZCTEOSA-N
XLogP2.57
TPSA145.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-diamino-N-[(2R)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 89132035
3,5-diamino-N-[(2S)-2-[carbamimidoyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide
CID 44513784
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
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-N-[1-[bis[3-(6-methoxy-3-pyridinyl)propyl]amino]pentan-2-yl]-6-chloropyrazine-2-carboxamide
CID 137445546
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
[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
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate
CID 86656653
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide (CID 89132036) is 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide is C=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-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JDZKXCHTGCETOK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32ClN7O2/c1-4-6-16(13-27-22(31)18-20(25)29-21(26)19(23)28-18)30(14(2)24)12-5-7-15-8-10-17(32-3)11-9-15/h8-11,16H,2,4-7,12-13,24H2,1,3H3,(H,27,31)(H4,25,26,29)/t16-/m0/s1.
What are the key properties of 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 462.00 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(2S)-2-[1-aminoethenyl-[3-(4-methoxyphenyl)propyl]amino]pentyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89132036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).