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

C38H50Cl2N20O2 — CID 25116745

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCc1cc2c(cc1CC)CC(Nc1nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n1)C2
InChIInChI=1S/C38H50Cl2N20O2/c1-3-17-13-19-15-23(16-20(19)14-18(17)4-2)49-36-56-37(59-9-5-21(6-10-59)47-34(45)54-32(61)24-28(41)52-30(43)26(39)50-24)58-38(57-36)60-11-7-22(8-12-60)48-35(46)55-33(62)25-29(42)53-31(44)27(40)51-25/h13-14,21-23H,3-12,15-16H2,1-2H3,(H4,41,43,52)(H4,42,44,53)(H3,45,47,54,61)(H3,46,48,55,62)(H,49,56,57,58)
InChIKeySQLATYSNGXQTKG-UHFFFAOYSA-N
MW889.86 g/mol
LogP1.22
Rot. Bonds10

About 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25116745) has the molecular formula C38H50Cl2N20O2 and a molecular weight of 889.86 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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID25116745
Molecular FormulaC38H50Cl2N20O2
Molecular Weight889.86 g/mol
Exact Mass888.38
IUPAC Name3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCc1cc2c(cc1CC)CC(Nc1nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n1)C2
InChIInChI=1S/C38H50Cl2N20O2/c1-3-17-13-19-15-23(16-20(19)14-18(17)4-2)49-36-56-37(59-9-5-21(6-10-59)47-34(45)54-32(61)24-28(41)52-30(43)26(39)50-24)58-38(57-36)60-11-7-22(8-12-60)48-35(46)55-33(62)25-29(42)53-31(44)27(40)51-25/h13-14,21-23H,3-12,15-16H2,1-2H3,(H4,41,43,52)(H4,42,44,53)(H3,45,47,54,61)(H3,46,48,55,62)(H,49,56,57,58)
InChIKeySQLATYSNGXQTKG-UHFFFAOYSA-N
XLogP1.22
TPSA347.78 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.86
LogP ≤ 51.22
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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25116745) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCc1cc2c(cc1CC)CC(Nc1nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n1)C2.
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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is SQLATYSNGXQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50Cl2N20O2/c1-3-17-13-19-15-23(16-20(19)14-18(17)4-2)49-36-56-37(59-9-5-21(6-10-59)47-34(45)54-32(61)24-28(41)52-30(43)26(39)50-24)58-38(57-36)60-11-7-22(8-12-60)48-35(46)55-33(62)25-29(42)53-31(44)27(40)51-25/h13-14,21-23H,3-12,15-16H2,1-2H3,(H4,41,43,52)(H4,42,44,53)(H3,45,47,54,61)(H3,46,48,55,62)(H,49,56,57,58).
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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 889.86 g/mol, XLogP of 1.22, 10 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-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25116745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).