1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C28H28FN9O2 — CID 167247693

IUPAC1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CN(c1nc(Nc3cnn(C)c3)ncc1-c1ccc(Oc3nccc(C)n3)c(F)c1)C2
InChIInChI=1S/C28H28FN9O2/c1-4-25(39)38-20-6-7-21(38)16-37(15-20)26-22(13-31-27(35-26)34-19-12-32-36(3)14-19)18-5-8-24(23(29)11-18)40-28-30-10-9-17(2)33-28/h4-5,8-14,20-21H,1,6-7,15-16H2,2-3H3,(H,31,34,35)
InChIKeyKMKMOAQWUMEBNU-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.02
Rot. Bonds7

About 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 167247693) has the molecular formula C28H28FN9O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID167247693
Molecular FormulaC28H28FN9O2
Molecular Weight541.59 g/mol
Exact Mass541.23
IUPAC Name1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CN(c1nc(Nc3cnn(C)c3)ncc1-c1ccc(Oc3nccc(C)n3)c(F)c1)C2
InChIInChI=1S/C28H28FN9O2/c1-4-25(39)38-20-6-7-21(38)16-37(15-20)26-22(13-31-27(35-26)34-19-12-32-36(3)14-19)18-5-8-24(23(29)11-18)40-28-30-10-9-17(2)33-28/h4-5,8-14,20-21H,1,6-7,15-16H2,2-3H3,(H,31,34,35)
InChIKeyKMKMOAQWUMEBNU-UHFFFAOYSA-N
XLogP4.02
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 167247693) is 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CN(c1nc(Nc3cnn(C)c3)ncc1-c1ccc(Oc3nccc(C)n3)c(F)c1)C2.
What is the InChIKey of 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is KMKMOAQWUMEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O2/c1-4-25(39)38-20-6-7-21(38)16-37(15-20)26-22(13-31-27(35-26)34-19-12-32-36(3)14-19)18-5-8-24(23(29)11-18)40-28-30-10-9-17(2)33-28/h4-5,8-14,20-21H,1,6-7,15-16H2,2-3H3,(H,31,34,35).
What are the key properties of 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 541.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 167247693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).