6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine

C26H31N7 — CID 142445706

IUPAC6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1cc(-c2nc3c(N4CCN(C)CC4)cc(N)c(/C=N/[H])c3c3c2CCCC3)ccc1N
InChIInChI=1S/C26H31N7/c1-32-8-10-33(11-9-32)23-13-22(30)20(15-28)24-18-4-2-3-5-19(18)25(31-26(23)24)16-6-7-21(29)17(12-16)14-27/h6-7,12-15,27-28H,2-5,8-11,29-30H2,1H3/b27-14+,28-15+
InChIKeySRBTWWKDXWEWOG-VNRWOIRSSA-N
MW441.58 g/mol
LogP3.69
Rot. Bonds4

About 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine

6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine (PubChem CID 142445706) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine.

Molecular Properties

Compound Name6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
PubChem CID142445706
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine
SMILES[H]/N=C/c1cc(-c2nc3c(N4CCN(C)CC4)cc(N)c(/C=N/[H])c3c3c2CCCC3)ccc1N
InChIInChI=1S/C26H31N7/c1-32-8-10-33(11-9-32)23-13-22(30)20(15-28)24-18-4-2-3-5-19(18)25(31-26(23)24)16-6-7-21(29)17(12-16)14-27/h6-7,12-15,27-28H,2-5,8-11,29-30H2,1H3/b27-14+,28-15+
InChIKeySRBTWWKDXWEWOG-VNRWOIRSSA-N
XLogP3.69
TPSA119.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-amino-4-methanimidoylphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445238
2-methanimidoyl-4-[2-[(4-methylpiperazin-1-yl)methyl]-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridin-7-yl]aniline
CID 142445263
5-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1,3-benzothiazol-2-amine
CID 162488879
9-(3-amino-4-fluorophenyl)-4-methanimidoyl-5,6,7,8-tetrahydrophenanthren-3-amine
CID 170223225
1-methanimidoyl-6-[4-(methylamino)piperidin-1-yl]-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445734
4-(4-amino-3-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)phenol
CID 142445718
2-methanimidoyl-5-pyrrolidin-1-ylbenzene-1,4-diamine
CID 123347129
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 142445540
2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
CID 142445744
6-(3-amino-1-methyliminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-amine
CID 174084884
ethane;methyl 3-(2-amino-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-6-yl)-1H-pyrrole-2-carboxylate
CID 142445826

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine?
The IUPAC name of 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine (CID 142445706) is 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine.
What is the SMILES notation for 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine?
The canonical SMILES for 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine is [H]/N=C/c1cc(-c2nc3c(N4CCN(C)CC4)cc(N)c(/C=N/[H])c3c3c2CCCC3)ccc1N.
What is the InChIKey of 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine?
The InChIKey is SRBTWWKDXWEWOG-VNRWOIRSSA-N. The full InChI is InChI=1S/C26H31N7/c1-32-8-10-33(11-9-32)23-13-22(30)20(15-28)24-18-4-2-3-5-19(18)25(31-26(23)24)16-6-7-21(29)17(12-16)14-27/h6-7,12-15,27-28H,2-5,8-11,29-30H2,1H3/b27-14+,28-15+.
What are the key properties of 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine?
6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine has a molecular weight of 441.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-3-methanimidoylphenyl)-1-methanimidoyl-4-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrophenanthridin-2-amine is sourced from PubChem (CID 142445706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).