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

C30H34N6O — CID 177317322

IUPAC4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C)ccc3OC)c12
InChIInChI=1S/C30H34N6O/c1-4-5-16-32-29-28-27(34-30(31)35-29)23-11-7-9-13-25(23)36(28)19-22-17-21(14-15-26(22)37-3)18-33-24-12-8-6-10-20(24)2/h6-15,17,33H,4-5,16,18-19H2,1-3H3,(H3,31,32,34,35)
InChIKeyQBKPAFMQMZFDQF-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.36
Rot. Bonds10

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

4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (PubChem CID 177317322) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
PubChem CID177317322
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C)ccc3OC)c12
InChIInChI=1S/C30H34N6O/c1-4-5-16-32-29-28-27(34-30(31)35-29)23-11-7-9-13-25(23)36(28)19-22-17-21(14-15-26(22)37-3)18-33-24-12-8-6-10-20(24)2/h6-15,17,33H,4-5,16,18-19H2,1-3H3,(H3,31,32,34,35)
InChIKeyQBKPAFMQMZFDQF-UHFFFAOYSA-N
XLogP6.36
TPSA90.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
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
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
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
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (CID 177317322) is 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C)ccc3OC)c12.
What is the InChIKey of 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The InChIKey is QBKPAFMQMZFDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-4-5-16-32-29-28-27(34-30(31)35-29)23-11-7-9-13-25(23)36(28)19-22-17-21(14-15-26(22)37-3)18-33-24-12-8-6-10-20(24)2/h6-15,17,33H,4-5,16,18-19H2,1-3H3,(H3,31,32,34,35).
What are the key properties of 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine has a molecular weight of 494.64 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is sourced from PubChem (CID 177317322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).