2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide

C27H27F2N9O2 — CID 167248123

IUPAC2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=C(F)C(=O)NCC1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C27H27F2N9O2/c1-16-6-8-30-27(34-16)40-23-5-4-19(10-22(23)29)21-13-32-26(35-20-12-33-37(3)15-20)36-24(21)38-9-7-18(14-38)11-31-25(39)17(2)28/h4-6,8,10,12-13,15,18H,2,7,9,11,14H2,1,3H3,(H,31,39)(H,32,35,36)
InChIKeySEPIWMZUVDGLMM-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.08
Rot. Bonds9

About 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide

2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 167248123) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID167248123
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Name2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide
SMILESC=C(F)C(=O)NCC1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C27H27F2N9O2/c1-16-6-8-30-27(34-16)40-23-5-4-19(10-22(23)29)21-13-32-26(35-20-12-33-37(3)15-20)36-24(21)38-9-7-18(14-38)11-31-25(39)17(2)28/h4-6,8,10,12-13,15,18H,2,7,9,11,14H2,1,3H3,(H,31,39)(H,32,35,36)
InChIKeySEPIWMZUVDGLMM-UHFFFAOYSA-N
XLogP4.08
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide (CID 167248123) is 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide is C=C(F)C(=O)NCC1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.
What is the InChIKey of 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is SEPIWMZUVDGLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c1-16-6-8-30-27(34-16)40-23-5-4-19(10-22(23)29)21-13-32-26(35-20-12-33-37(3)15-20)36-24(21)38-9-7-18(14-38)11-31-25(39)17(2)28/h4-6,8,10,12-13,15,18H,2,7,9,11,14H2,1,3H3,(H,31,39)(H,32,35,36).
What are the key properties of 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide?
2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 547.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 167248123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).