2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine

C24H24FN11O — CID 178066055

IUPAC2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
SMILESCn1nccc1-c1ncc(C#Cc2cnc(N3CCN(c4ncncn4)[C@@H](COCCF)C3)nc2)cn1
InChIInChI=1S/C24H24FN11O/c1-34-21(4-6-33-34)22-27-10-18(11-28-22)2-3-19-12-29-23(30-13-19)35-7-8-36(24-31-16-26-17-32-24)20(14-35)15-37-9-5-25/h4,6,10-13,16-17,20H,5,7-9,14-15H2,1H3/t20-/m1/s1
InChIKeyUYAHNONSWYQBKJ-HXUWFJFHSA-N
MW501.53 g/mol
LogP0.93
Rot. Bonds7

About 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine

2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 178066055) has the molecular formula C24H24FN11O and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
PubChem CID178066055
Molecular FormulaC24H24FN11O
Molecular Weight501.53 g/mol
Exact Mass501.21
IUPAC Name2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
SMILESCn1nccc1-c1ncc(C#Cc2cnc(N3CCN(c4ncncn4)[C@@H](COCCF)C3)nc2)cn1
InChIInChI=1S/C24H24FN11O/c1-34-21(4-6-33-34)22-27-10-18(11-28-22)2-3-19-12-29-23(30-13-19)35-7-8-36(24-31-16-26-17-32-24)20(14-35)15-37-9-5-25/h4,6,10-13,16-17,20H,5,7-9,14-15H2,1H3/t20-/m1/s1
InChIKeyUYAHNONSWYQBKJ-HXUWFJFHSA-N
XLogP0.93
TPSA123.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine with MolForge

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Related Compounds

WO2024186584, Example 53
CID 176087019
WO2024186584, Example 56
CID 176087028
WO2024186584, Example 52
CID 176087036
WO2024186584, Example 44
CID 176087059
WO2024186584, Example 46
CID 176087082
WO2024186584, Example 51
CID 176087097
WO2024186584, Example 43
CID 176087109
WO2024186584, Example 49
CID 176087112
WO2024186584, Example 54
CID 176087146
WO2024186584, Example 83
CID 176556472
WO2024186584, Example 88
CID 176556480
WO2024186584, Example 78
CID 178066031

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine (CID 178066055) is 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine is Cn1nccc1-c1ncc(C#Cc2cnc(N3CCN(c4ncncn4)[C@@H](COCCF)C3)nc2)cn1.
What is the InChIKey of 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?
The InChIKey is UYAHNONSWYQBKJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN11O/c1-34-21(4-6-33-34)22-27-10-18(11-28-22)2-3-19-12-29-23(30-13-19)35-7-8-36(24-31-16-26-17-32-24)20(14-35)15-37-9-5-25/h4,6,10-13,16-17,20H,5,7-9,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine?
2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 501.53 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2-fluoroethoxymethyl)-4-[5-[2-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 178066055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).