3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C27H42Cl2N20O2 — CID 24737832

IUPAC3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCNc1nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)n1
InChIInChI=1S/C27H42Cl2N20O2/c1-2-3-8-38-25-47-26(39-11-6-4-9-36-23(34)45-21(50)13-17(30)43-19(32)15(28)41-13)49-27(48-25)40-12-7-5-10-37-24(35)46-22(51)14-18(31)44-20(33)16(29)42-14/h2-12H2,1H3,(H4,30,32,43)(H4,31,33,44)(H3,34,36,45,50)(H3,35,37,46,51)(H3,38,39,40,47,48,49)
InChIKeyGSEMFTRPKSGAGD-UHFFFAOYSA-N
MW749.68 g/mol
LogP0.17
Rot. Bonds18

About 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 24737832) has the molecular formula C27H42Cl2N20O2 and a molecular weight of 749.68 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID24737832
Molecular FormulaC27H42Cl2N20O2
Molecular Weight749.68 g/mol
Exact Mass748.32
IUPAC Name3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCNc1nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)n1
InChIInChI=1S/C27H42Cl2N20O2/c1-2-3-8-38-25-47-26(39-11-6-4-9-36-23(34)45-21(50)13-17(30)43-19(32)15(28)41-13)49-27(48-25)40-12-7-5-10-37-24(35)46-22(51)14-18(31)44-20(33)16(29)42-14/h2-12H2,1H3,(H4,30,32,43)(H4,31,33,44)(H3,34,36,45,50)(H3,35,37,46,51)(H3,38,39,40,47,48,49)
InChIKeyGSEMFTRPKSGAGD-UHFFFAOYSA-N
XLogP0.17
TPSA365.36 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.68
LogP ≤ 50.17
H-Bond Donors ≤ 511
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 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 24737832) is 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCNc1nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)nc(NCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)n1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is GSEMFTRPKSGAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl2N20O2/c1-2-3-8-38-25-47-26(39-11-6-4-9-36-23(34)45-21(50)13-17(30)43-19(32)15(28)41-13)49-27(48-25)40-12-7-5-10-37-24(35)46-22(51)14-18(31)44-20(33)16(29)42-14/h2-12H2,1H3,(H4,30,32,43)(H4,31,33,44)(H3,34,36,45,50)(H3,35,37,46,51)(H3,38,39,40,47,48,49).
What are the key properties of 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 749.68 g/mol, XLogP of 0.17, 18 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 24737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).