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

C40H48Cl2N20O — CID 89227893

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC=C(N/C(N)=N/C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H48Cl2N20O/c1-21(27-31(43)55-33(45)29(41)53-27)50-36(47)51-24-12-16-61(17-13-24)39-58-38(49-20-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23)59-40(60-39)62-18-14-25(15-19-62)52-37(48)57-35(63)28-32(44)56-34(46)30(42)54-28/h2-11,24-26H,1,12-20H2,(H4,43,45,55)(H4,44,46,56)(H3,47,50,51)(H3,48,52,57,63)(H,49,58,59,60)
InChIKeyMOQBCMAANUNYKS-UHFFFAOYSA-N
MW895.87 g/mol
LogP2.59
Rot. Bonds12

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

3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 89227893) has the molecular formula C40H48Cl2N20O and a molecular weight of 895.87 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID89227893
Molecular FormulaC40H48Cl2N20O
Molecular Weight895.87 g/mol
Exact Mass894.37
IUPAC Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC=C(N/C(N)=N/C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H48Cl2N20O/c1-21(27-31(43)55-33(45)29(41)53-27)50-36(47)51-24-12-16-61(17-13-24)39-58-38(49-20-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23)59-40(60-39)62-18-14-25(15-19-62)52-37(48)57-35(63)28-32(44)56-34(46)30(42)54-28/h2-11,24-26H,1,12-20H2,(H4,43,45,55)(H4,44,46,56)(H3,47,50,51)(H3,48,52,57,63)(H,49,58,59,60)
InChIKeyMOQBCMAANUNYKS-UHFFFAOYSA-N
XLogP2.59
TPSA330.71 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.87
LogP ≤ 52.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 89227893) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-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-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C=C(N/C(N)=N/C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is MOQBCMAANUNYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl2N20O/c1-21(27-31(43)55-33(45)29(41)53-27)50-36(47)51-24-12-16-61(17-13-24)39-58-38(49-20-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23)59-40(60-39)62-18-14-25(15-19-62)52-37(48)57-35(63)28-32(44)56-34(46)30(42)54-28/h2-11,24-26H,1,12-20H2,(H4,43,45,55)(H4,44,46,56)(H3,47,50,51)(H3,48,52,57,63)(H,49,58,59,60).
What are the key properties of 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 895.87 g/mol, XLogP of 2.59, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89227893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).