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

C39H46Cl2N20O2 — CID 25116747

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C39H46Cl2N20O2/c40-27-31(44)53-29(42)25(51-27)33(62)55-35(46)49-22-11-15-60(16-12-22)38-57-37(48-19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21)58-39(59-38)61-17-13-23(14-18-61)50-36(47)56-34(63)26-30(43)54-32(45)28(41)52-26/h1-10,22-24H,11-19H2,(H4,42,44,53)(H4,43,45,54)(H3,46,49,55,62)(H3,47,50,56,63)(H,48,57,58,59)
InChIKeyYBESLPFKKKNQPH-UHFFFAOYSA-N
MW897.84 g/mol
LogP1.76
Rot. Bonds11

About 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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 25116747) has the molecular formula C39H46Cl2N20O2 and a molecular weight of 897.84 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-(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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID25116747
Molecular FormulaC39H46Cl2N20O2
Molecular Weight897.84 g/mol
Exact Mass896.35
IUPAC Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C39H46Cl2N20O2/c40-27-31(44)53-29(42)25(51-27)33(62)55-35(46)49-22-11-15-60(16-12-22)38-57-37(48-19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21)58-39(59-38)61-17-13-23(14-18-61)50-36(47)56-34(63)26-30(43)54-32(45)28(41)52-26/h1-10,22-24H,11-19H2,(H4,42,44,53)(H4,43,45,54)(H3,46,49,55,62)(H3,47,50,56,63)(H,48,57,58,59)
InChIKeyYBESLPFKKKNQPH-UHFFFAOYSA-N
XLogP1.76
TPSA347.78 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.84
LogP ≤ 51.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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-(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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25116747) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)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-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is YBESLPFKKKNQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl2N20O2/c40-27-31(44)53-29(42)25(51-27)33(62)55-35(46)49-22-11-15-60(16-12-22)38-57-37(48-19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21)58-39(59-38)61-17-13-23(14-18-61)50-36(47)56-34(63)26-30(43)54-32(45)28(41)52-26/h1-10,22-24H,11-19H2,(H4,42,44,53)(H4,43,45,54)(H3,46,49,55,62)(H3,47,50,56,63)(H,48,57,58,59).
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-(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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]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 897.84 g/mol, XLogP of 1.76, 11 rotatable bonds, 9 hydrogen bond donors, and 18 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-(2,2-diphenylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).