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

C35H48Cl2N6 — CID 22544507

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

2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544507) has the molecular formula C35H48Cl2N6 and a molecular weight of 623.72 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 22544507
• Molecular Formula: C35H48Cl2N6
• Molecular Weight: 623.72 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: CCCCCCCCCCCCCCCCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N
• InChI: InChI=1S/C35H48Cl2N6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-40-34-33(39)35(42-25-41-34)43-32-23-31(37)29(22-26(32)2)30(24-38)27-17-19-28(36)20-18-27/h17-20,22-23,25,30H,3-16,21,39H2,1-2H3,(H2,40,41,42,43)
• InChIKey: MKGMKAVBYPKYCD-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 99.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	10.97
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-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544507) is 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

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

The canonical SMILES for 2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is CCCCCCCCCCCCCCCCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1N.

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

The InChIKey is MKGMKAVBYPKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48Cl2N6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-40-34-33(39)35(42-25-41-34)43-32-23-31(37)29(22-26(32)2)30(24-38)27-17-19-28(36)20-18-27/h17-20,22-23,25,30H,3-16,21,39H2,1-2H3,(H2,40,41,42,43).

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

2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 623.72 g/mol, XLogP of 10.97, 20 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-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).