N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C25H27N5S — CID 129206396

About N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206396) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 129206396
• Molecular Formula: C25H27N5S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.20
• IUPAC Name: N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(NC4CCCCCC4)n3)c2c1
• InChI: InChI=1S/C25H27N5S/c1-31-23-11-7-6-10-19(23)17-14-20-21(16-28-24(20)27-15-17)22-12-13-26-25(30-22)29-18-8-4-2-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,27,28)(H,26,29,30)
• InChIKey: SHHAEIJXNRKBRY-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206396) is N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(NC4CCCCCC4)n3)c2c1.

What is the InChIKey of N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is SHHAEIJXNRKBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-31-23-11-7-6-10-19(23)17-14-20-21(16-28-24(20)27-15-17)22-12-13-26-25(30-22)29-18-8-4-2-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,27,28)(H,26,29,30).

What are the key properties of N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 429.59 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).