2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine

C25H26N6S2 — CID 101181040

IUPAC2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine
SMILESNc1ccccc1NCc1cc2c(s1)CN1CN2Cc2sc(CNc3ccccc3N)cc21
InChIInChI=1S/C25H26N6S2/c26-18-5-1-3-7-20(18)28-11-16-9-22-24(32-16)13-31-15-30(22)14-25-23(31)10-17(33-25)12-29-21-8-4-2-6-19(21)27/h1-10,28-29H,11-15,26-27H2
InChIKeyQUVJCCOUDMHZGH-UHFFFAOYSA-N
MW474.66 g/mol
LogP5.50
Rot. Bonds6

About 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine

2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine (PubChem CID 101181040) has the molecular formula C25H26N6S2 and a molecular weight of 474.66 g/mol. Its IUPAC name is 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine
PubChem CID101181040
Molecular FormulaC25H26N6S2
Molecular Weight474.66 g/mol
Exact Mass474.17
IUPAC Name2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine
SMILESNc1ccccc1NCc1cc2c(s1)CN1CN2Cc2sc(CNc3ccccc3N)cc21
InChIInChI=1S/C25H26N6S2/c26-18-5-1-3-7-20(18)28-11-16-9-22-24(32-16)13-31-15-30(22)14-25-23(31)10-17(33-25)12-29-21-8-4-2-6-19(21)27/h1-10,28-29H,11-15,26-27H2
InChIKeyQUVJCCOUDMHZGH-UHFFFAOYSA-N
XLogP5.50
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine 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 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine (CID 101181040) is 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine is Nc1ccccc1NCc1cc2c(s1)CN1CN2Cc2sc(CNc3ccccc3N)cc21.
What is the InChIKey of 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine?
The InChIKey is QUVJCCOUDMHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S2/c26-18-5-1-3-7-20(18)28-11-16-9-22-24(32-16)13-31-15-30(22)14-25-23(31)10-17(33-25)12-29-21-8-4-2-6-19(21)27/h1-10,28-29H,11-15,26-27H2.
What are the key properties of 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine?
2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine has a molecular weight of 474.66 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[11-[(2-aminoanilino)methyl]-5,12-dithia-1,8-diazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),3,9(13),10-tetraen-4-yl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 101181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).