2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C32H29F3N8 — CID 25020750

About 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020750) has the molecular formula C32H29F3N8 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25020750
• Molecular Formula: C32H29F3N8
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H29F3N8/c1-21(23-7-9-26(10-8-23)43-13-11-42(12-14-43)20-22-5-3-2-4-6-22)40-31-39-17-24(16-36)29(41-31)28-19-38-30-27(28)15-25(18-37-30)32(33,34)35/h2-10,15,17-19,21H,11-14,20H2,1H3,(H,37,38)(H,39,40,41)/t21-/m1/s1
• InChIKey: DXGXLMPNAQOKAB-OAQYLSRUSA-N
• XLogP: 6.41
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020750) is 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is DXGXLMPNAQOKAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H29F3N8/c1-21(23-7-9-26(10-8-23)43-13-11-42(12-14-43)20-22-5-3-2-4-6-22)40-31-39-17-24(16-36)29(41-31)28-19-38-30-27(28)15-25(18-37-30)32(33,34)35/h2-10,15,17-19,21H,11-14,20H2,1H3,(H,37,38)(H,39,40,41)/t21-/m1/s1.

What are the key properties of 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 582.63 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).