4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C24H29N11O — CID 118023171

About 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118023171) has the molecular formula C24H29N11O and a molecular weight of 487.57 g/mol. Its IUPAC name is 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 118023171
• Molecular Formula: C24H29N11O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.26
• IUPAC Name: 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: C(#CC1CC1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C24H29N11O/c1-2-18(1)3-4-19-11-26-23(27-12-19)33-6-8-34(9-7-33)24-29-17-28-22(32-24)31-20-13-30-35(15-20)16-21-14-25-5-10-36-21/h11-13,15,17-18,21,25H,1-2,5-10,14,16H2,(H,28,29,31,32)/t21-/m0/s1
• InChIKey: JUWONHGXOQXTHD-NRFANRHFSA-N
• XLogP: 0.68
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118023171) is 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is C(#CC1CC1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1.

What is the InChIKey of 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is JUWONHGXOQXTHD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N11O/c1-2-18(1)3-4-19-11-26-23(27-12-19)33-6-8-34(9-7-33)24-29-17-28-22(32-24)31-20-13-30-35(15-20)16-21-14-25-5-10-36-21/h11-13,15,17-18,21,25H,1-2,5-10,14,16H2,(H,28,29,31,32)/t21-/m0/s1.

What are the key properties of 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 487.57 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2-cyclopropylethynyl)pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118023171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).