1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C27H28FN9O2 — CID 167247527

IUPAC1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C27H28FN9O2/c1-5-24(38)37-11-9-20(16-37)36(4)25-21(14-30-26(34-25)33-19-13-31-35(3)15-19)18-6-7-23(22(28)12-18)39-27-29-10-8-17(2)32-27/h5-8,10,12-15,20H,1,9,11,16H2,2-4H3,(H,30,33,34)/t20-/m0/s1
InChIKeyCFDCOPTYKZLLOS-FQEVSTJZSA-N
MW529.58 g/mol
LogP3.87
Rot. Bonds8

About 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167247527) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167247527
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Name1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C27H28FN9O2/c1-5-24(38)37-11-9-20(16-37)36(4)25-21(14-30-26(34-25)33-19-13-31-35(3)15-19)18-6-7-23(22(28)12-18)39-27-29-10-8-17(2)32-27/h5-8,10,12-15,20H,1,9,11,16H2,2-4H3,(H,30,33,34)/t20-/m0/s1
InChIKeyCFDCOPTYKZLLOS-FQEVSTJZSA-N
XLogP3.87
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one 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 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 167247527) is 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N(C)c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CFDCOPTYKZLLOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-5-24(38)37-11-9-20(16-37)36(4)25-21(14-30-26(34-25)33-19-13-31-35(3)15-19)18-6-7-23(22(28)12-18)39-27-29-10-8-17(2)32-27/h5-8,10,12-15,20H,1,9,11,16H2,2-4H3,(H,30,33,34)/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 529.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).