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

C23H24Cl2N6 — CID 22544464

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

2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544464) has the molecular formula C23H24Cl2N6 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 22544464
• Molecular Formula: C23H24Cl2N6
• Molecular Weight: 455.39 g/mol
• Exact Mass: 454.14
• IUPAC Name: 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: CCCCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
• InChI: InChI=1S/C23H24Cl2N6/c1-3-4-9-28-22-21(27)23(30-13-29-22)31-20-11-19(25)17(10-14(20)2)18(12-26)15-5-7-16(24)8-6-15/h5-8,10-11,13,18H,3-4,9,27H2,1-2H3,(H2,28,29,30,31)
• InChIKey: KNDXFUDVZLVTLV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 99.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544464) is 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

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

The canonical SMILES for 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is CCCCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N.

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

The InChIKey is KNDXFUDVZLVTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6/c1-3-4-9-28-22-21(27)23(30-13-29-22)31-20-11-19(25)17(10-14(20)2)18(12-26)15-5-7-16(24)8-6-15/h5-8,10-11,13,18H,3-4,9,27H2,1-2H3,(H2,28,29,30,31).

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

2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 455.39 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).