2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile

C30H31N7O — CID 177317535

IUPAC2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C#N)ccc3OC)c12
InChIInChI=1S/C30H31N7O/c1-3-4-15-33-29-28-27(35-30(32)36-29)23-10-6-8-12-25(23)37(28)19-22-16-20(13-14-26(22)38-2)18-34-24-11-7-5-9-21(24)17-31/h5-14,16,34H,3-4,15,18-19H2,1-2H3,(H3,32,33,35,36)
InChIKeyJKXDVKGNMUJLRC-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.92
Rot. Bonds10

About 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile

2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile (PubChem CID 177317535) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
PubChem CID177317535
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C#N)ccc3OC)c12
InChIInChI=1S/C30H31N7O/c1-3-4-15-33-29-28-27(35-30(32)36-29)23-10-6-8-12-25(23)37(28)19-22-16-20(13-14-26(22)38-2)18-34-24-11-7-5-9-21(24)17-31/h5-14,16,34H,3-4,15,18-19H2,1-2H3,(H3,32,33,35,36)
InChIKeyJKXDVKGNMUJLRC-UHFFFAOYSA-N
XLogP5.92
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(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 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile?
The IUPAC name of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile (CID 177317535) is 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile?
The canonical SMILES for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNc4ccccc4C#N)ccc3OC)c12.
What is the InChIKey of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile?
The InChIKey is JKXDVKGNMUJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-3-4-15-33-29-28-27(35-30(32)36-29)23-10-6-8-12-25(23)37(28)19-22-16-20(13-14-26(22)38-2)18-34-24-11-7-5-9-21(24)17-31/h5-14,16,34H,3-4,15,18-19H2,1-2H3,(H3,32,33,35,36).
What are the key properties of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile?
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile has a molecular weight of 505.63 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile is sourced from PubChem (CID 177317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).