2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C27H23ClFN7 — CID 118388165

About 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 118388165) has the molecular formula C27H23ClFN7 and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• PubChem CID: 118388165
• Molecular Formula: C27H23ClFN7
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• SMILES: Fc1ccc(Cl)c(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1
• InChI: InChI=1S/C27H23ClFN7/c28-21-4-3-16(29)11-19(21)22-12-18-17(5-6-32-25(18)33-22)26-34-23-14-31-13-20(15-1-2-15)24(23)27(35-26)36-9-7-30-8-10-36/h3-6,11-15,30H,1-2,7-10H2,(H,32,33)
• InChIKey: KTJTVICPPAZRQQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The IUPAC name of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 118388165) is 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

What is the SMILES notation for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The canonical SMILES for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is Fc1ccc(Cl)c(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c1.

What is the InChIKey of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The InChIKey is KTJTVICPPAZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7/c28-21-4-3-16(29)11-19(21)22-12-18-17(5-6-32-25(18)33-22)26-34-23-14-31-13-20(15-1-2-15)24(23)27(35-26)36-9-7-30-8-10-36/h3-6,11-15,30H,1-2,7-10H2,(H,32,33).

What are the key properties of 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 499.98 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-5-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118388165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).