4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile

C18H23N7 — CID 135305238

IUPAC4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile
SMILESCNC1CN(c2cc(CNCCc3ccc(C#N)cc3)nc(N)n2)C1
InChIInChI=1S/C18H23N7/c1-21-16-11-25(12-16)17-8-15(23-18(20)24-17)10-22-7-6-13-2-4-14(9-19)5-3-13/h2-5,8,16,21-22H,6-7,10-12H2,1H3,(H2,20,23,24)
InChIKeyVMMXMNAAASRKNY-UHFFFAOYSA-N
MW337.43 g/mol
LogP0.67
Rot. Bonds7

About 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile

4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile (PubChem CID 135305238) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile
PubChem CID135305238
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile
SMILESCNC1CN(c2cc(CNCCc3ccc(C#N)cc3)nc(N)n2)C1
InChIInChI=1S/C18H23N7/c1-21-16-11-25(12-16)17-8-15(23-18(20)24-17)10-22-7-6-13-2-4-14(9-19)5-3-13/h2-5,8,16,21-22H,6-7,10-12H2,1H3,(H2,20,23,24)
InChIKeyVMMXMNAAASRKNY-UHFFFAOYSA-N
XLogP0.67
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile 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

4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
6-[3-(Methylamino)azetidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25101945
9-phenyl-4-(piperazin-1-yl)-5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-2-amine
CID 25129169
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile (CID 135305238) is 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile is CNC1CN(c2cc(CNCCc3ccc(C#N)cc3)nc(N)n2)C1.
What is the InChIKey of 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile?
The InChIKey is VMMXMNAAASRKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c1-21-16-11-25(12-16)17-8-15(23-18(20)24-17)10-22-7-6-13-2-4-14(9-19)5-3-13/h2-5,8,16,21-22H,6-7,10-12H2,1H3,(H2,20,23,24).
What are the key properties of 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile?
4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile has a molecular weight of 337.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 135305238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).