3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C46H65Cl2N15O9 — CID 121382628

IUPAC3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)nc1Cl
InChIInChI=1S/C46H65Cl2N15O9/c1-30-37(47)59-35(39(49)58-30)42(64)62-44(52)54-16-4-2-6-31-8-12-33(13-9-31)71-28-26-69-24-22-67-20-18-56-46(66)57-19-21-68-23-25-70-27-29-72-34-14-10-32(11-15-34)7-3-5-17-55-45(53)63-43(65)36-40(50)61-41(51)38(48)60-36/h8-15H,2-7,16-29H2,1H3,(H2,49,58)(H4,50,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65)
InChIKeyNKAZXTMQSMVHOM-UHFFFAOYSA-N
MW1043.03 g/mol
LogP2.59
Rot. Bonds32

About 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 121382628) has the molecular formula C46H65Cl2N15O9 and a molecular weight of 1043.03 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID121382628
Molecular FormulaC46H65Cl2N15O9
Molecular Weight1043.03 g/mol
Exact Mass1041.45
IUPAC Name3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)nc1Cl
InChIInChI=1S/C46H65Cl2N15O9/c1-30-37(47)59-35(39(49)58-30)42(64)62-44(52)54-16-4-2-6-31-8-12-33(13-9-31)71-28-26-69-24-22-67-20-18-56-46(66)57-19-21-68-23-25-70-27-29-72-34-14-10-32(11-15-34)7-3-5-17-55-45(53)63-43(65)36-40(50)61-41(51)38(48)60-36/h8-15H,2-7,16-29H2,1H3,(H2,49,58)(H4,50,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65)
InChIKeyNKAZXTMQSMVHOM-UHFFFAOYSA-N
XLogP2.59
TPSA361.09 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.03
LogP ≤ 52.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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'}

Analyze 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide with MolForge

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Related Compounds

N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(2-hydroxyethoxy)phenyl]-butyl}guanidine
CID 10310039
{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003
3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
CID 122186863
3,5-diamino-6-chloro-N-[1-[3-(4-methoxyphenyl)propyl]-1-(3-phenylpropyl)piperidin-1-ium-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 122186865
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
CID 122186867
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
CID 57393283
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
CID 57398587
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide
CID 57402027
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
CID 122186866
N-[(4-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145980918
N-[(3-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145994002
3-amino-5-[2-(4-butoxyphenyl)ethylamino]-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochloride
CID 127051842

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 121382628) is 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCOCCOCCNC(=O)NCCOCCOCCOc3ccc(CCCC/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)cc3)cc2)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is NKAZXTMQSMVHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65Cl2N15O9/c1-30-37(47)59-35(39(49)58-30)42(64)62-44(52)54-16-4-2-6-31-8-12-33(13-9-31)71-28-26-69-24-22-67-20-18-56-46(66)57-19-21-68-23-25-70-27-29-72-34-14-10-32(11-15-34)7-3-5-17-55-45(53)63-43(65)36-40(50)61-41(51)38(48)60-36/h8-15H,2-7,16-29H2,1H3,(H2,49,58)(H4,50,51,61)(H2,56,57,66)(H3,52,54,62,64)(H3,53,55,63,65).
What are the key properties of 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 1043.03 g/mol, XLogP of 2.59, 32 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 121382628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).