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

C32H41Cl2N21O2 — CID 59291827

IUPAC3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(NCCc3ccncc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C32H41Cl2N21O2/c33-20-24(37)47-22(35)18(45-20)26(56)49-28(39)43-16-4-11-54(12-5-16)31-51-30(42-10-3-15-1-8-41-9-2-15)52-32(53-31)55-13-6-17(7-14-55)44-29(40)50-27(57)19-23(36)48-25(38)21(34)46-19/h1-2,8-9,16-17H,3-7,10-14H2,(H4,35,37,47)(H4,36,38,48)(H3,39,43,49,56)(H3,40,44,50,57)(H,42,51,52,53)
InChIKeyBYYMKNNQSFTDEU-UHFFFAOYSA-N
MW822.73 g/mol
LogP-0.44
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-(2-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59291827) has the molecular formula C32H41Cl2N21O2 and a molecular weight of 822.73 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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59291827
Molecular FormulaC32H41Cl2N21O2
Molecular Weight822.73 g/mol
Exact Mass821.31
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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\C1CCN(c2nc(NCCc3ccncc3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C32H41Cl2N21O2/c33-20-24(37)47-22(35)18(45-20)26(56)49-28(39)43-16-4-11-54(12-5-16)31-51-30(42-10-3-15-1-8-41-9-2-15)52-32(53-31)55-13-6-17(7-14-55)44-29(40)50-27(57)19-23(36)48-25(38)21(34)46-19/h1-2,8-9,16-17H,3-7,10-14H2,(H4,35,37,47)(H4,36,38,48)(H3,39,43,49,56)(H3,40,44,50,57)(H,42,51,52,53)
InChIKeyBYYMKNNQSFTDEU-UHFFFAOYSA-N
XLogP-0.44
TPSA360.67 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.73
LogP ≤ 5-0.44
H-Bond Donors ≤ 59
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-(2-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59291827) 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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(NCCc3ccncc3)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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is BYYMKNNQSFTDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N21O2/c33-20-24(37)47-22(35)18(45-20)26(56)49-28(39)43-16-4-11-54(12-5-16)31-51-30(42-10-3-15-1-8-41-9-2-15)52-32(53-31)55-13-6-17(7-14-55)44-29(40)50-27(57)19-23(36)48-25(38)21(34)46-19/h1-2,8-9,16-17H,3-7,10-14H2,(H4,35,37,47)(H4,36,38,48)(H3,39,43,49,56)(H3,40,44,50,57)(H,42,51,52,53).
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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 822.73 g/mol, XLogP of -0.44, 10 rotatable bonds, 9 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-(2-pyridin-4-ylethylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59291827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).