3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C25H39N9O3 — CID 143639886

IUPAC3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCNCCCCNC(=O)COc1ccc(CCC(C)C/N=C(\N)NC(=O)c2nc(C)c(N)nc2N)cc1
InChIInChI=1S/C25H39N9O3/c1-16(14-31-25(28)34-24(36)21-23(27)33-22(26)17(2)32-21)6-7-18-8-10-19(11-9-18)37-15-20(35)30-13-5-4-12-29-3/h8-11,16,29H,4-7,12-15H2,1-3H3,(H,30,35)(H4,26,27,33)(H3,28,31,34,36)
InChIKeyZUJTWUBULPIINE-UHFFFAOYSA-N
MW513.65 g/mol
LogP0.76
Rot. Bonds14

About 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 143639886) has the molecular formula C25H39N9O3 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID143639886
Molecular FormulaC25H39N9O3
Molecular Weight513.65 g/mol
Exact Mass513.32
IUPAC Name3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCNCCCCNC(=O)COc1ccc(CCC(C)C/N=C(\N)NC(=O)c2nc(C)c(N)nc2N)cc1
InChIInChI=1S/C25H39N9O3/c1-16(14-31-25(28)34-24(36)21-23(27)33-22(26)17(2)32-21)6-7-18-8-10-19(11-9-18)37-15-20(35)30-13-5-4-12-29-3/h8-11,16,29H,4-7,12-15H2,1-3H3,(H,30,35)(H4,26,27,33)(H3,28,31,34,36)
InChIKeyZUJTWUBULPIINE-UHFFFAOYSA-N
XLogP0.76
TPSA195.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 143639886) is 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CNCCCCNC(=O)COc1ccc(CCC(C)C/N=C(\N)NC(=O)c2nc(C)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is ZUJTWUBULPIINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O3/c1-16(14-31-25(28)34-24(36)21-23(27)33-22(26)17(2)32-21)6-7-18-8-10-19(11-9-18)37-15-20(35)30-13-5-4-12-29-3/h8-11,16,29H,4-7,12-15H2,1-3H3,(H,30,35)(H4,26,27,33)(H3,28,31,34,36).
What are the key properties of 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 0.76, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143639886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).