2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C23H22Cl2N6 — CID 22544477

About 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544477) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 22544477
• Molecular Formula: C23H22Cl2N6
• Molecular Weight: 453.38 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCCC2)c1N
• InChI: InChI=1S/C23H22Cl2N6/c1-14-10-17(18(12-26)15-4-6-16(24)7-5-15)19(25)11-20(14)30-22-21(27)23(29-13-28-22)31-8-2-3-9-31/h4-7,10-11,13,18H,2-3,8-9,27H2,1H3,(H,28,29,30)
• InChIKey: JWOFTPZZNBNYMU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 90.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544477) is 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCCC2)c1N.

What is the InChIKey of 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is JWOFTPZZNBNYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6/c1-14-10-17(18(12-26)15-4-6-16(24)7-5-15)19(25)11-20(14)30-22-21(27)23(29-13-28-22)31-8-2-3-9-31/h4-7,10-11,13,18H,2-3,8-9,27H2,1H3,(H,28,29,30).

What are the key properties of 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 453.38 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).