N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide

C54H75ClN12O3S — CID 176679791

About N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide

N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide (PubChem CID 176679791) has the molecular formula C54H75ClN12O3S and a molecular weight of 1007.79 g/mol. Its IUPAC name is N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
• PubChem CID: 176679791
• Molecular Formula: C54H75ClN12O3S
• Molecular Weight: 1007.79 g/mol
• Exact Mass: 1006.55
• IUPAC Name: N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
• SMILES: [H]/N=C(\C(C)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(CN3CCC(CN4CCN(c5cccc(Sc6ncc(N7CCC(C)(NC)CC7)nc6NC)c5Cl)CC4)CC3)CC2)cc1
• InChI: InChI=1S/C54H75ClN12O3S/c1-36(2)42-30-43(46(70)31-45(42)69)51(57)67(50(56)37(3)68)41-12-10-38(11-13-41)33-62-20-14-39(15-21-62)34-63-22-16-40(17-23-63)35-64-26-28-65(29-27-64)44-8-7-9-47(49(44)55)71-53-52(58-5)61-48(32-60-53)66-24-18-54(4,59-6)19-25-66/h7-13,30-32,36,39-40,56-57,59,69-70H,14-29,33-35H2,1-6H3,(H,58,61)/b56-50+,57-51+
• InChIKey: VMHUKFZJFGUXFN-WYOJWAIXSA-N
• XLogP: 8.58
• TPSA: 174.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.79
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

The IUPAC name of N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide (CID 176679791) is N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide.

What is the SMILES notation for N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

The canonical SMILES for N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide is [H]/N=C(\C(C)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(CN3CCC(CN4CCN(c5cccc(Sc6ncc(N7CCC(C)(NC)CC7)nc6NC)c5Cl)CC4)CC3)CC2)cc1.

What is the InChIKey of N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

The InChIKey is VMHUKFZJFGUXFN-WYOJWAIXSA-N. The full InChI is InChI=1S/C54H75ClN12O3S/c1-36(2)42-30-43(46(70)31-45(42)69)51(57)67(50(56)37(3)68)41-12-10-38(11-13-41)33-62-20-14-39(15-21-62)34-63-22-16-40(17-23-63)35-64-26-28-65(29-27-64)44-8-7-9-47(49(44)55)71-53-52(58-5)61-48(32-60-53)66-24-18-54(4,59-6)19-25-66/h7-13,30-32,36,39-40,56-57,59,69-70H,14-29,33-35H2,1-6H3,(H,58,61)/b56-50+,57-51+.

What are the key properties of N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 1007.79 g/mol, XLogP of 8.58, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[4-[[4-[2-chloro-3-[3-(methylamino)-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 176679791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).