2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C23H25Cl2N7 — CID 22544604

About 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544604) has the molecular formula C23H25Cl2N7 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 22544604
• Molecular Formula: C23H25Cl2N7
• Molecular Weight: 470.41 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NNC(C)(C)C)c1N
• InChI: InChI=1S/C23H25Cl2N7/c1-13-9-16(17(11-26)14-5-7-15(24)8-6-14)18(25)10-19(13)30-21-20(27)22(29-12-28-21)31-32-23(2,3)4/h5-10,12,17,32H,27H2,1-4H3,(H2,28,29,30,31)
• InChIKey: BCFPUTOVCVELFY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 111.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.41
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544604) is 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NNC(C)(C)C)c1N.

What is the InChIKey of 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is BCFPUTOVCVELFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N7/c1-13-9-16(17(11-26)14-5-7-15(24)8-6-14)18(25)10-19(13)30-21-20(27)22(29-12-28-21)31-32-23(2,3)4/h5-10,12,17,32H,27H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 470.41 g/mol, XLogP of 5.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).