4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile

C26H31N7 — CID 129095869

IUPAC4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CN2CCCN(C)CC2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H31N7/c1-19-15-22(18-33-12-4-11-32(3)13-14-33)16-20(2)25(19)30-24-9-10-28-26(31-24)29-23-7-5-21(17-27)6-8-23/h5-10,15-16H,4,11-14,18H2,1-3H3,(H2,28,29,30,31)
InChIKeyOZZLYRXPBJEDIG-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.59
Rot. Bonds6

About 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 129095869) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID129095869
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(CN2CCCN(C)CC2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H31N7/c1-19-15-22(18-33-12-4-11-32(3)13-14-33)16-20(2)25(19)30-24-9-10-28-26(31-24)29-23-7-5-21(17-27)6-8-23/h5-10,15-16H,4,11-14,18H2,1-3H3,(H2,28,29,30,31)
InChIKeyOZZLYRXPBJEDIG-UHFFFAOYSA-N
XLogP4.59
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
4-[[4-[4-(2,5-dihydropyrrol-1-ylmethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095876
4-[[4-[2,6-dimethyl-4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095590
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095865
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 91586758
4-[[4-[4-[(Z)-2-azabicyclo[2.1.0]pentan-2-yliminomethyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 142903223
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 129095869) is 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(CN2CCCN(C)CC2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OZZLYRXPBJEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-19-15-22(18-33-12-4-11-32(3)13-14-33)16-20(2)25(19)30-24-9-10-28-26(31-24)29-23-7-5-21(17-27)6-8-23/h5-10,15-16H,4,11-14,18H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 129095869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).