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

C34H42Cl2N20O2 — CID 25116978

About 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 25116978) has the molecular formula C34H42Cl2N20O2 and a molecular weight of 833.75 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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 25116978
• Molecular Formula: C34H42Cl2N20O2
• Molecular Weight: 833.75 g/mol
• Exact Mass: 832.32
• IUPAC Name: 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\C1CCN(c2nc(NC3Cc4ccccc4C3)nc(N3CCC(/N=C(\N)NC(=O)c4nc(Cl)c(N)nc4N)CC3)n2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C34H42Cl2N20O2/c35-22-26(39)48-24(37)20(46-22)28(57)50-30(41)43-17-5-9-55(10-6-17)33-52-32(45-19-13-15-3-1-2-4-16(15)14-19)53-34(54-33)56-11-7-18(8-12-56)44-31(42)51-29(58)21-25(38)49-27(40)23(36)47-21/h1-4,17-19H,5-14H2,(H4,37,39,48)(H4,38,40,49)(H3,41,43,50,57)(H3,42,44,51,58)(H,45,52,53,54)
• InChIKey: QYFINTWCMKWDNI-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 347.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.75
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 25116978) is 3,5-diamino-N-[N'-[1-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]piperidin-1-yl]-6-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\C1CCN(c2nc(NC3Cc4ccccc4C3)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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is QYFINTWCMKWDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N20O2/c35-22-26(39)48-24(37)20(46-22)28(57)50-30(41)43-17-5-9-55(10-6-17)33-52-32(45-19-13-15-3-1-2-4-16(15)14-19)53-34(54-33)56-11-7-18(8-12-56)44-31(42)51-29(58)21-25(38)49-27(40)23(36)47-21/h1-4,17-19H,5-14H2,(H4,37,39,48)(H4,38,40,49)(H3,41,43,50,57)(H3,42,44,51,58)(H,45,52,53,54).

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-(2,3-dihydro-1H-inden-2-ylamino)-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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 833.75 g/mol, XLogP of 0.09, 8 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-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 25116978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).