1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C27H26FN9O2 — CID 167247685

IUPAC1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC1CN2c1nc(Nc2cnn(C)c2)ncc1-c1ccc(Oc2nccc(C)n2)c(F)c1
InChIInChI=1S/C27H26FN9O2/c1-4-24(38)36-14-20-10-19(36)15-37(20)25-21(12-30-26(34-25)33-18-11-31-35(3)13-18)17-5-6-23(22(28)9-17)39-27-29-8-7-16(2)32-27/h4-9,11-13,19-20H,1,10,14-15H2,2-3H3,(H,30,33,34)
InChIKeyCMKFDFISNCLXIX-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.63
Rot. Bonds7

About 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 167247685) has the molecular formula C27H26FN9O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID167247685
Molecular FormulaC27H26FN9O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC Name1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC1CN2c1nc(Nc2cnn(C)c2)ncc1-c1ccc(Oc2nccc(C)n2)c(F)c1
InChIInChI=1S/C27H26FN9O2/c1-4-24(38)36-14-20-10-19(36)15-37(20)25-21(12-30-26(34-25)33-18-11-31-35(3)13-18)17-5-6-23(22(28)9-17)39-27-29-8-7-16(2)32-27/h4-9,11-13,19-20H,1,10,14-15H2,2-3H3,(H,30,33,34)
InChIKeyCMKFDFISNCLXIX-UHFFFAOYSA-N
XLogP3.63
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 167247685) is 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC1CN2c1nc(Nc2cnn(C)c2)ncc1-c1ccc(Oc2nccc(C)n2)c(F)c1.
What is the InChIKey of 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is CMKFDFISNCLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O2/c1-4-24(38)36-14-20-10-19(36)15-37(20)25-21(12-30-26(34-25)33-18-11-31-35(3)13-18)17-5-6-23(22(28)9-17)39-27-29-8-7-16(2)32-27/h4-9,11-13,19-20H,1,10,14-15H2,2-3H3,(H,30,33,34).
What are the key properties of 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 527.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167247685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).