2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine

C24H22FN7S — CID 162474601

About 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine (PubChem CID 162474601) has the molecular formula C24H22FN7S and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine.

Molecular Properties

• Compound Name: 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
• PubChem CID: 162474601
• Molecular Formula: C24H22FN7S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
• SMILES: CC1(C)CSc2nc3c(NCCc4c[nH]c5ccccc45)nc(-c4cncc(F)c4)nc3n21
• InChI: InChI=1S/C24H22FN7S/c1-24(2)13-33-23-29-19-21(27-8-7-14-11-28-18-6-4-3-5-17(14)18)30-20(31-22(19)32(23)24)15-9-16(25)12-26-10-15/h3-6,9-12,28H,7-8,13H2,1-2H3,(H,27,30,31)
• InChIKey: LGWQWKUJJVNOFQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine?

The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine (CID 162474601) is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine.

What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine?

The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine is CC1(C)CSc2nc3c(NCCc4c[nH]c5ccccc45)nc(-c4cncc(F)c4)nc3n21.

What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine?

The InChIKey is LGWQWKUJJVNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7S/c1-24(2)13-33-23-29-19-21(27-8-7-14-11-28-18-6-4-3-5-17(14)18)30-20(31-22(19)32(23)24)15-9-16(25)12-26-10-15/h3-6,9-12,28H,7-8,13H2,1-2H3,(H,27,30,31).

What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine?

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine has a molecular weight of 459.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine is sourced from PubChem (CID 162474601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).