N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide

C45H58ClN11O3S — CID 176679816

About N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide

N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide (PubChem CID 176679816) has the molecular formula C45H58ClN11O3S and a molecular weight of 868.55 g/mol. Its IUPAC name is N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide
• PubChem CID: 176679816
• Molecular Formula: C45H58ClN11O3S
• Molecular Weight: 868.55 g/mol
• Exact Mass: 867.41
• IUPAC Name: N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]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(N3CCN(c4cccc(Sc5ncc(N6CCC(C)(N)CC6)nc5N)c4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C45H58ClN11O3S/c1-28(2)33-24-34(37(60)25-36(33)59)43(49)57(42(48)29(3)58)32-10-8-30(9-11-32)27-53-16-12-31(13-17-53)54-20-22-55(23-21-54)35-6-5-7-38(40(35)46)61-44-41(47)52-39(26-51-44)56-18-14-45(4,50)15-19-56/h5-11,24-26,28,31,48-49,59-60H,12-23,27,50H2,1-4H3,(H2,47,52)/b48-42+,49-43+
• InChIKey: LVGINASTFVVCTK-MXQVICBYSA-N
• XLogP: 6.90
• TPSA: 199.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.55
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

The IUPAC name of N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide (CID 176679816) is N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]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-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide?

The canonical SMILES for N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]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(N3CCN(c4cccc(Sc5ncc(N6CCC(C)(N)CC6)nc5N)c4Cl)CC3)CC2)cc1.

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

The InChIKey is LVGINASTFVVCTK-MXQVICBYSA-N. The full InChI is InChI=1S/C45H58ClN11O3S/c1-28(2)33-24-34(37(60)25-36(33)59)43(49)57(42(48)29(3)58)32-10-8-30(9-11-32)27-53-16-12-31(13-17-53)54-20-22-55(23-21-54)35-6-5-7-38(40(35)46)61-44-41(47)52-39(26-51-44)56-18-14-45(4,50)15-19-56/h5-11,24-26,28,31,48-49,59-60H,12-23,27,50H2,1-4H3,(H2,47,52)/b48-42+,49-43+.

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

N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 868.55 g/mol, XLogP of 6.90, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 176679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).