2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde

C26H25N9O2 — CID 166783733

About 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde

2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde (PubChem CID 166783733) has the molecular formula C26H25N9O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
• PubChem CID: 166783733
• Molecular Formula: C26H25N9O2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@H](C(=O)C=O)C5)cc4)n3)n2)n1
• InChI: InChI=1S/C26H25N9O2/c1-17-3-2-4-20(30-17)25-28-11-9-23(33-25)32-24-10-12-29-26(34-24)31-18-5-7-19(8-6-18)35-14-13-27-21(15-35)22(37)16-36/h2-12,16,21,27H,13-15H2,1H3,(H2,28,29,31,32,33,34)/t21-/m0/s1
• InChIKey: PIDQTGQFRUBWHV-NRFANRHFSA-N
• XLogP: 2.67
• TPSA: 137.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?

The IUPAC name of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde (CID 166783733) is 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde.

What is the SMILES notation for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?

The canonical SMILES for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCN[C@H](C(=O)C=O)C5)cc4)n3)n2)n1.

What is the InChIKey of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?

The InChIKey is PIDQTGQFRUBWHV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N9O2/c1-17-3-2-4-20(30-17)25-28-11-9-23(33-25)32-24-10-12-29-26(34-24)31-18-5-7-19(8-6-18)35-14-13-27-21(15-35)22(37)16-36/h2-12,16,21,27H,13-15H2,1H3,(H2,28,29,31,32,33,34)/t21-/m0/s1.

What are the key properties of 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde?

2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde has a molecular weight of 495.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 166783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).