5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C26H22F2N8 — CID 118388342

About 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 118388342) has the molecular formula C26H22F2N8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• PubChem CID: 118388342
• Molecular Formula: C26H22F2N8
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.19
• IUPAC Name: 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• SMILES: Fc1ccc(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c(F)n1
• InChI: InChI=1S/C26H22F2N8/c27-21-4-3-16(23(28)34-21)19-11-17-15(5-6-31-24(17)32-19)25-33-20-13-30-12-18(14-1-2-14)22(20)26(35-25)36-9-7-29-8-10-36/h3-6,11-14,29H,1-2,7-10H2,(H,31,32)
• InChIKey: YNDMVVREHUWWBA-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The IUPAC name of 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 118388342) is 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

What is the SMILES notation for 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The canonical SMILES for 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is Fc1ccc(-c2cc3c(-c4nc(N5CCNCC5)c5c(C6CC6)cncc5n4)ccnc3[nH]2)c(F)n1.

What is the InChIKey of 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The InChIKey is YNDMVVREHUWWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8/c27-21-4-3-16(23(28)34-21)19-11-17-15(5-6-31-24(17)32-19)25-33-20-13-30-12-18(14-1-2-14)22(20)26(35-25)36-9-7-29-8-10-36/h3-6,11-14,29H,1-2,7-10H2,(H,31,32).

What are the key properties of 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 484.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[2-(2,6-difluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118388342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).