4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol

C28H38N6O2 — CID 177317412

IUPAC4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CC4)ccc3OC)c12.CCO
InChIInChI=1S/C26H32N6O.C2H6O/c1-3-4-13-28-25-24-23(30-26(27)31-25)20-7-5-6-8-21(20)32(24)16-18-14-17(9-12-22(18)33-2)15-29-19-10-11-19;1-2-3/h5-9,12,14,19,29H,3-4,10-11,13,15-16H2,1-2H3,(H3,27,28,30,31);3H,2H2,1H3
InChIKeyIJVZGOQWEZNPPY-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.69
Rot. Bonds10

About 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol

4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol (PubChem CID 177317412) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol.

Molecular Properties

Compound Name4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
PubChem CID177317412
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CC4)ccc3OC)c12.CCO
InChIInChI=1S/C26H32N6O.C2H6O/c1-3-4-13-28-25-24-23(30-26(27)31-25)20-7-5-6-8-21(20)32(24)16-18-14-17(9-12-22(18)33-2)15-29-19-10-11-19;1-2-3/h5-9,12,14,19,29H,3-4,10-11,13,15-16H2,1-2H3,(H3,27,28,30,31);3H,2H2,1H3
InChIKeyIJVZGOQWEZNPPY-UHFFFAOYSA-N
XLogP4.69
TPSA110.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol with MolForge

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Related Compounds

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]acetamide;ethanol
CID 177317641
4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317594
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317322
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
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
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
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
(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
cis-(1R,2S)-2-[[3-[[2-amino-4-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]cyclopentan-1-ol
CID 177265506

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The IUPAC name of 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol (CID 177317412) is 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol.
What is the SMILES notation for 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The canonical SMILES for 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CC4)ccc3OC)c12.CCO.
What is the InChIKey of 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
The InChIKey is IJVZGOQWEZNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O.C2H6O/c1-3-4-13-28-25-24-23(30-26(27)31-25)20-7-5-6-8-21(20)32(24)16-18-14-17(9-12-22(18)33-2)15-29-19-10-11-19;1-2-3/h5-9,12,14,19,29H,3-4,10-11,13,15-16H2,1-2H3,(H3,27,28,30,31);3H,2H2,1H3.
What are the key properties of 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol?
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol has a molecular weight of 490.65 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol is sourced from PubChem (CID 177317412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).