ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate

C28H29F3N7O5PS — CID 59006965

IUPACethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate
SMILESCCOP(=O)(O)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H29F3N7O5PS/c1-4-42-44(40,41)43-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16H2,1-3H3,(H,32,39)(H,40,41)(H2,33,34,35,36,37)
InChIKeyRTXHNXYHHFTFHK-UHFFFAOYSA-N
MW663.62 g/mol
LogP6.41
Rot. Bonds11

About ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate

ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate (PubChem CID 59006965) has the molecular formula C28H29F3N7O5PS and a molecular weight of 663.62 g/mol. Its IUPAC name is ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate.

Molecular Properties

Compound Nameethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate
PubChem CID59006965
Molecular FormulaC28H29F3N7O5PS
Molecular Weight663.62 g/mol
Exact Mass663.16
IUPAC Nameethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate
SMILESCCOP(=O)(O)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C28H29F3N7O5PS/c1-4-42-44(40,41)43-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16H2,1-3H3,(H,32,39)(H,40,41)(H2,33,34,35,36,37)
InChIKeyRTXHNXYHHFTFHK-UHFFFAOYSA-N
XLogP6.41
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate?
The IUPAC name of ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate (CID 59006965) is ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate.
What is the SMILES notation for ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate?
The canonical SMILES for ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate is CCOP(=O)(O)OC1(C)CN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)C1.
What is the InChIKey of ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate?
The InChIKey is RTXHNXYHHFTFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N7O5PS/c1-4-42-44(40,41)43-27(3)15-38(16-27)24-14-22(33-23-13-17(2)36-37-23)34-26(35-24)45-19-11-9-18(10-12-19)32-25(39)20-7-5-6-8-21(20)28(29,30)31/h5-14H,4,15-16H2,1-3H3,(H,32,39)(H,40,41)(H2,33,34,35,36,37).
What are the key properties of ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate?
ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate has a molecular weight of 663.62 g/mol, XLogP of 6.41, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 59006965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).