2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate

C17H15F4N5O4S — CID 90163871

IUPAC2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(Nc2ncc(OCc3c(F)c(F)cc(F)c3F)cn2)cn1
InChIInChI=1S/C17H15F4N5O4S/c1-31(27,28)30-3-2-26-8-10(5-24-26)25-17-22-6-11(7-23-17)29-9-12-15(20)13(18)4-14(19)16(12)21/h4-8H,2-3,9H2,1H3,(H,22,23,25)
InChIKeyGZGRPLVQEZVRSI-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.53
Rot. Bonds9

About 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate

2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 90163871) has the molecular formula C17H15F4N5O4S and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate
PubChem CID90163871
Molecular FormulaC17H15F4N5O4S
Molecular Weight461.40 g/mol
Exact Mass461.08
IUPAC Name2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCn1cc(Nc2ncc(OCc3c(F)c(F)cc(F)c3F)cn2)cn1
InChIInChI=1S/C17H15F4N5O4S/c1-31(27,28)30-3-2-26-8-10(5-24-26)25-17-22-6-11(7-23-17)29-9-12-15(20)13(18)4-14(19)16(12)21/h4-8H,2-3,9H2,1H3,(H,22,23,25)
InChIKeyGZGRPLVQEZVRSI-UHFFFAOYSA-N
XLogP2.53
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 90166230
2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate
CID 59191975
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-[2-(1-methylpiperidin-4-yl)ethyl]pyrazol-4-yl]pyrimidin-2-amine
CID 122605335
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 122605333
N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
CID 122605415
N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
CID 86719261
2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 122605422
5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
CID 142722134
2-[4-(2-methylcyclopropyl)pyrazol-1-yl]ethyl methanesulfonate
CID 175848754
4-fluoro-3-methoxy-5-[2-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-N-methylbenzamide
CID 90435719
4-cyano-3-[2-[2-[[1-[3-[[3-[[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxybenzoyl]amino]propyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 130206669
2,3,5,6-tetrafluoro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridin-4-amine
CID 133338800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate (CID 90163871) is 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(Nc2ncc(OCc3c(F)c(F)cc(F)c3F)cn2)cn1.
What is the InChIKey of 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate?
The InChIKey is GZGRPLVQEZVRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O4S/c1-31(27,28)30-3-2-26-8-10(5-24-26)25-17-22-6-11(7-23-17)29-9-12-15(20)13(18)4-14(19)16(12)21/h4-8H,2-3,9H2,1H3,(H,22,23,25).
What are the key properties of 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate?
2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 461.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 90163871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).