4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol

C28H40N6O2S — CID 177317594

IUPAC4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCSC)ccc3OC)c12.CCO
InChIInChI=1S/C26H34N6OS.C2H6O/c1-4-5-12-29-25-24-23(30-26(27)31-25)20-8-6-7-9-21(20)32(24)17-19-15-18(10-11-22(19)33-2)16-28-13-14-34-3;1-2-3/h6-11,15,28H,4-5,12-14,16-17H2,1-3H3,(H3,27,29,30,31);3H,2H2,1H3
InChIKeyBARXUBZUAFYPCH-UHFFFAOYSA-N
MW524.74 g/mol
LogP4.89
Rot. Bonds12

About 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol

4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol (PubChem CID 177317594) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol.

Molecular Properties

Compound Name4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
PubChem CID177317594
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Name4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCSC)ccc3OC)c12.CCO
InChIInChI=1S/C26H34N6OS.C2H6O/c1-4-5-12-29-25-24-23(30-26(27)31-25)20-8-6-7-9-21(20)32(24)17-19-15-18(10-11-22(19)33-2)16-28-13-14-34-3;1-2-3/h6-11,15,28H,4-5,12-14,16-17H2,1-3H3,(H3,27,29,30,31);3H,2H2,1H3
InChIKeyBARXUBZUAFYPCH-UHFFFAOYSA-N
XLogP4.89
TPSA110.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
CID 177317641
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317322
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317420
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
CID 177317565
2-[5-[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 177317549
4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane
CID 177317662
(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
CID 177317585
4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317725

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol (CID 177317594) is 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol.
What is the SMILES notation for 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The canonical SMILES for 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCSC)ccc3OC)c12.CCO.
What is the InChIKey of 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The InChIKey is BARXUBZUAFYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS.C2H6O/c1-4-5-12-29-25-24-23(30-26(27)31-25)20-8-6-7-9-21(20)32(24)17-19-15-18(10-11-22(19)33-2)16-28-13-14-34-3;1-2-3/h6-11,15,28H,4-5,12-14,16-17H2,1-3H3,(H3,27,29,30,31);3H,2H2,1H3.
What are the key properties of 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol has a molecular weight of 524.74 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol is sourced from PubChem (CID 177317594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).