4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile

C26H29ClFN7 — CID 150564815

About 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile

4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile (PubChem CID 150564815) has the molecular formula C26H29ClFN7 and a molecular weight of 494.02 g/mol. Its IUPAC name is 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile
• PubChem CID: 150564815
• Molecular Formula: C26H29ClFN7
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.22
• IUPAC Name: 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile
• SMILES: CCCC(CC[C@H]1C=CC=CN1CCCC#N)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C26H29ClFN7/c1-2-7-19(9-10-20-8-3-5-12-35(20)13-6-4-11-29)33-26-23(28)17-32-25(34-26)22-16-31-24-21(22)14-18(27)15-30-24/h3,5,8,12,14-17,19-20H,2,4,6-7,9-10,13H2,1H3,(H,30,31)(H,32,33,34)/t19?,20-/m1/s1
• InChIKey: IKPNMXCHWKSRRX-GFOWMXPYSA-N
• XLogP: 6.23
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile?

The IUPAC name of 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile (CID 150564815) is 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile.

What is the SMILES notation for 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile?

The canonical SMILES for 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile is CCCC(CC[C@H]1C=CC=CN1CCCC#N)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile?

The InChIKey is IKPNMXCHWKSRRX-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H29ClFN7/c1-2-7-19(9-10-20-8-3-5-12-35(20)13-6-4-11-29)33-26-23(28)17-32-25(34-26)22-16-31-24-21(22)14-18(27)15-30-24/h3,5,8,12,14-17,19-20H,2,4,6-7,9-10,13H2,1H3,(H,30,31)(H,32,33,34)/t19?,20-/m1/s1.

What are the key properties of 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile?

4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile has a molecular weight of 494.02 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]butanenitrile is sourced from PubChem (CID 150564815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).