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

C26H25F3N8 — CID 25020705

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

2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020705) has the molecular formula C26H25F3N8 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25020705
• Molecular Formula: C26H25F3N8
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[(1R)-1-[4-(4-methylpiperazin-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(C)CC2)cc1
• InChI: InChI=1S/C26H25F3N8/c1-16(17-3-5-20(6-4-17)37-9-7-36(2)8-10-37)34-25-33-13-18(12-30)23(35-25)22-15-32-24-21(22)11-19(14-31-24)26(27,28)29/h3-6,11,13-16H,7-10H2,1-2H3,(H,31,32)(H,33,34,35)/t16-/m1/s1
• InChIKey: QYBUYWRKIYTOFE-MRXNPFEDSA-N
• XLogP: 4.84
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	4.84
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-methylpiperazin-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-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020705) is 2-[[(1R)-1-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(C)CC2)cc1.

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

The InChIKey is QYBUYWRKIYTOFE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25F3N8/c1-16(17-3-5-20(6-4-17)37-9-7-36(2)8-10-37)34-25-33-13-18(12-30)23(35-25)22-15-32-24-21(22)11-19(14-31-24)26(27,28)29/h3-6,11,13-16H,7-10H2,1-2H3,(H,31,32)(H,33,34,35)/t16-/m1/s1.

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

2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 506.54 g/mol, XLogP of 4.84, 5 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-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).