2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine

C25H26FN11O — CID 178066059

About 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine

2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine (PubChem CID 178066059) has the molecular formula C25H26FN11O and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
• PubChem CID: 178066059
• Molecular Formula: C25H26FN11O
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
• SMILES: COC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCCF)c4)nc3)cn2)CCN1c1ncncn1
• InChI: InChI=1S/C25H26FN11O/c1-38-16-22-15-35(7-8-37(22)25-32-17-27-18-33-25)24-30-11-20(12-31-24)4-3-19-9-28-23(29-10-19)21-13-34-36(14-21)6-2-5-26/h9-14,17-18,22H,2,5-8,15-16H2,1H3/t22-/m1/s1
• InChIKey: FWNPDESNBYFMMC-JOCHJYFZSA-N
• XLogP: 1.42
• TPSA: 123.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
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 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine (CID 178066059) is 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine is COC[C@H]1CN(c2ncc(C#Cc3cnc(-c4cnn(CCCF)c4)nc3)cn2)CCN1c1ncncn1.

What is the InChIKey of 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?

The InChIKey is FWNPDESNBYFMMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26FN11O/c1-38-16-22-15-35(7-8-37(22)25-32-17-27-18-33-25)24-30-11-20(12-31-24)4-3-19-9-28-23(29-10-19)21-13-34-36(14-21)6-2-5-26/h9-14,17-18,22H,2,5-8,15-16H2,1H3/t22-/m1/s1.

What are the key properties of 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?

2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine has a molecular weight of 515.56 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[5-[2-[2-[1-(3-fluoropropyl)pyrazol-4-yl]pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 178066059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).