2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile

C24H25N5 — CID 127036705

IUPAC2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1
InChIInChI=1S/C24H25N5/c1-16-10-11-19(14-22(16)26-13-12-25)23-15-24(28-17(2)27-23)29-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,10-11,14-15,21,26H,5,7,9,13H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyVPUFOVKOBSZDKI-OAQYLSRUSA-N
MW383.50 g/mol
LogP5.19
Rot. Bonds5

About 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile

2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile (PubChem CID 127036705) has the molecular formula C24H25N5 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
PubChem CID127036705
Molecular FormulaC24H25N5
Molecular Weight383.50 g/mol
Exact Mass383.21
IUPAC Name2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile
SMILESCc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1
InChIInChI=1S/C24H25N5/c1-16-10-11-19(14-22(16)26-13-12-25)23-15-24(28-17(2)27-23)29-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,10-11,14-15,21,26H,5,7,9,13H2,1-2H3,(H,27,28,29)/t21-/m1/s1
InChIKeyVPUFOVKOBSZDKI-OAQYLSRUSA-N
XLogP5.19
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The IUPAC name of 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile (CID 127036705) is 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile.
What is the SMILES notation for 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The canonical SMILES for 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile is Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(NCC#N)c2)n1.
What is the InChIKey of 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
The InChIKey is VPUFOVKOBSZDKI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N5/c1-16-10-11-19(14-22(16)26-13-12-25)23-15-24(28-17(2)27-23)29-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,10-11,14-15,21,26H,5,7,9,13H2,1-2H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile?
2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile has a molecular weight of 383.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[2-methyl-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]anilino]acetonitrile is sourced from PubChem (CID 127036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).