aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine

C61H74N18S — CID 159182973

About aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine

aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine (PubChem CID 159182973) has the molecular formula C61H74N18S and a molecular weight of 1091.46 g/mol. Its IUPAC name is aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine.

Molecular Properties

• Compound Name: aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine
• PubChem CID: 159182973
• Molecular Formula: C61H74N18S
• Molecular Weight: 1091.46 g/mol
• Exact Mass: 1090.61
• IUPAC Name: aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CN=C5Nc3ccccc3)nc2)CC1.CSC1=NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc12.Nc1ccccc1
• InChI: InChI=1S/C30H35N9.C25H32N8S.C6H7N/c1-37-14-16-38(17-15-37)24-10-11-26(31-20-24)35-29-32-19-22-18-25-27(34-23-8-4-2-5-9-23)33-21-30(12-6-3-7-13-30)39(25)28(22)36-29;1-31-10-12-32(13-11-31)19-6-7-21(26-16-19)29-24-27-15-18-14-20-23(34-2)28-17-25(8-4-3-5-9-25)33(20)22(18)30-24;7-6-4-2-1-3-5-6/h2,4-5,8-11,18-20H,3,6-7,12-17,21H2,1H3,(H,33,34)(H,31,32,35,36);6-7,14-16H,3-5,8-13,17H2,1-2H3,(H,26,27,29,30);1-5H,7H2
• InChIKey: KNDBQUIVCKJLJK-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 186.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.46
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine?

The IUPAC name of aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine (CID 159182973) is aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine.

What is the SMILES notation for aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine?

The canonical SMILES for aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine is CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CN=C5Nc3ccccc3)nc2)CC1.CSC1=NCC2(CCCCC2)n2c1cc1cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc12.Nc1ccccc1.

What is the InChIKey of aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine?

The InChIKey is KNDBQUIVCKJLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9.C25H32N8S.C6H7N/c1-37-14-16-38(17-15-37)24-10-11-26(31-20-24)35-29-32-19-22-18-25-27(34-23-8-4-2-5-9-23)33-21-30(12-6-3-7-13-30)39(25)28(22)36-29;1-31-10-12-32(13-11-31)19-6-7-21(26-16-19)29-24-27-15-18-14-20-23(34-2)28-17-25(8-4-3-5-9-25)33(20)22(18)30-24;7-6-4-2-1-3-5-6/h2,4-5,8-11,18-20H,3,6-7,12-17,21H2,1H3,(H,33,34)(H,31,32,35,36);6-7,14-16H,3-5,8-13,17H2,1-2H3,(H,26,27,29,30);1-5H,7H2.

What are the key properties of aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine?

aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine has a molecular weight of 1091.46 g/mol, XLogP of 10.23, 7 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-amine;4-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-10-N-phenylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4,10-diamine is sourced from PubChem (CID 159182973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).