2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C27H30N8 — CID 166783673

About 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166783673) has the molecular formula C27H30N8 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 166783673
• Molecular Formula: C27H30N8
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NC5CCCCCC5)cc4)n3)n2)n1
• InChI: InChI=1S/C27H30N8/c1-19-7-6-10-23(30-19)26-28-17-15-24(34-26)33-25-16-18-29-27(35-25)32-22-13-11-21(12-14-22)31-20-8-4-2-3-5-9-20/h6-7,10-18,20,31H,2-5,8-9H2,1H3,(H2,28,29,32,33,34,35)
• InChIKey: JSKYNSGNYJCCNI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 100.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166783673) is 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NC5CCCCCC5)cc4)n3)n2)n1.

What is the InChIKey of 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is JSKYNSGNYJCCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8/c1-19-7-6-10-23(30-19)26-28-17-15-24(34-26)33-25-16-18-29-27(35-25)32-22-13-11-21(12-14-22)31-20-8-4-2-3-5-9-20/h6-7,10-18,20,31H,2-5,8-9H2,1H3,(H2,28,29,32,33,34,35).

What are the key properties of 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 466.59 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(cycloheptylamino)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166783673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).