2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine

C27H29FN10O2 — CID 178066061

IUPAC2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
SMILESCOC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnn(CCOCCF)c4)nc3)cn2)CCN1c1ncncn1
InChIInChI=1S/C27H29FN10O2/c1-39-18-24-17-36(7-8-38(24)27-33-19-29-20-34-27)26-31-13-22(14-32-26)3-2-21-4-5-25(30-12-21)23-15-35-37(16-23)9-11-40-10-6-28/h4-5,12-16,19-20,24H,6-11,17-18H2,1H3/t24-/m1/s1
InChIKeyRHWGLGVLCZNADU-XMMPIXPASA-N
MW544.60 g/mol
LogP1.65
Rot. Bonds10

About 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine

2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine (PubChem CID 178066061) has the molecular formula C27H29FN10O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
PubChem CID178066061
Molecular FormulaC27H29FN10O2
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC Name2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine
SMILESCOC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnn(CCOCCF)c4)nc3)cn2)CCN1c1ncncn1
InChIInChI=1S/C27H29FN10O2/c1-39-18-24-17-36(7-8-38(24)27-33-19-29-20-34-27)26-31-13-22(14-32-26)3-2-21-4-5-25(30-12-21)23-15-35-37(16-23)9-11-40-10-6-28/h4-5,12-16,19-20,24H,6-11,17-18H2,1H3/t24-/m1/s1
InChIKeyRHWGLGVLCZNADU-XMMPIXPASA-N
XLogP1.65
TPSA120.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 51.65
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)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine (CID 178066061) is 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine is COC[C@H]1CN(c2ncc(C#Cc3ccc(-c4cnn(CCOCCF)c4)nc3)cn2)CCN1c1ncncn1.
What is the InChIKey of 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?
The InChIKey is RHWGLGVLCZNADU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN10O2/c1-39-18-24-17-36(7-8-38(24)27-33-19-29-20-34-27)26-31-13-22(14-32-26)3-2-21-4-5-25(30-12-21)23-15-35-37(16-23)9-11-40-10-6-28/h4-5,12-16,19-20,24H,6-11,17-18H2,1H3/t24-/m1/s1.
What are the key properties of 2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine?
2-[(2R)-4-[5-[2-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine has a molecular weight of 544.60 g/mol, XLogP of 1.65, 10 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-[6-[1-[2-(2-fluoroethoxy)ethyl]pyrazol-4-yl]-3-pyridinyl]ethynyl]pyrimidin-2-yl]-2-(methoxymethyl)piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 178066061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).