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

C35H45Cl2N21O2 — CID 25115577

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCN(c4ccccc4)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H45Cl2N21O2/c36-23-27(40)48-25(38)21(46-23)29(59)50-31(42)44-18-6-10-56(11-7-18)33-52-34(54-35(53-33)58-16-14-55(15-17-58)20-4-2-1-3-5-20)57-12-8-19(9-13-57)45-32(43)51-30(60)22-26(39)49-28(41)24(37)47-22/h1-5,18-19H,6-17H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,59)(H3,43,45,51,60)
InChIKeyGPUOWZAIZPSNLU-UHFFFAOYSA-N
MW862.80 g/mol
LogP-0.16
Rot. Bonds8

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

3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25115577) has the molecular formula C35H45Cl2N21O2 and a molecular weight of 862.80 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID25115577
Molecular FormulaC35H45Cl2N21O2
Molecular Weight862.80 g/mol
Exact Mass861.34
IUPAC Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCN(c4ccccc4)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H45Cl2N21O2/c36-23-27(40)48-25(38)21(46-23)29(59)50-31(42)44-18-6-10-56(11-7-18)33-52-34(54-35(53-33)58-16-14-55(15-17-58)20-4-2-1-3-5-20)57-12-8-19(9-13-57)45-32(43)51-30(60)22-26(39)49-28(41)24(37)47-22/h1-5,18-19H,6-17H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,59)(H3,43,45,51,60)
InChIKeyGPUOWZAIZPSNLU-UHFFFAOYSA-N
XLogP-0.16
TPSA342.23 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.80
LogP ≤ 5-0.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]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'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25115577) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCN(c4ccccc4)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is GPUOWZAIZPSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Cl2N21O2/c36-23-27(40)48-25(38)21(46-23)29(59)50-31(42)44-18-6-10-56(11-7-18)33-52-34(54-35(53-33)58-16-14-55(15-17-58)20-4-2-1-3-5-20)57-12-8-19(9-13-57)45-32(43)51-30(60)22-26(39)49-28(41)24(37)47-22/h1-5,18-19H,6-17H2,(H4,38,40,48)(H4,39,41,49)(H3,42,44,50,59)(H3,43,45,51,60).
What are the key properties of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 862.80 g/mol, XLogP of -0.16, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25115577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).