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

C26H25F2N9O2 — CID 167248124

IUPAC2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C26H25F2N9O2/c1-15-6-8-29-26(32-15)39-22-5-4-17(10-21(22)28)20-12-30-25(34-19-11-31-36(3)13-19)35-23(20)37-9-7-18(14-37)33-24(38)16(2)27/h4-6,8,10-13,18H,2,7,9,14H2,1,3H3,(H,33,38)(H,30,34,35)/t18-/m0/s1
InChIKeyKOYWDXCRLBIRLH-SFHVURJKSA-N
MW533.54 g/mol
LogP3.83
Rot. Bonds8

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

2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 167248124) has the molecular formula C26H25F2N9O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID167248124
Molecular FormulaC26H25F2N9O2
Molecular Weight533.54 g/mol
Exact Mass533.21
IUPAC Name2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=C(F)C(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
InChIInChI=1S/C26H25F2N9O2/c1-15-6-8-29-26(32-15)39-22-5-4-17(10-21(22)28)20-12-30-25(34-19-11-31-36(3)13-19)35-23(20)37-9-7-18(14-37)33-24(38)16(2)27/h4-6,8,10-13,18H,2,7,9,14H2,1,3H3,(H,33,38)(H,30,34,35)/t18-/m0/s1
InChIKeyKOYWDXCRLBIRLH-SFHVURJKSA-N
XLogP3.83
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (CID 167248124) is 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is C=C(F)C(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.
What is the InChIKey of 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is KOYWDXCRLBIRLH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F2N9O2/c1-15-6-8-29-26(32-15)39-22-5-4-17(10-21(22)28)20-12-30-25(34-19-11-31-36(3)13-19)35-23(20)37-9-7-18(14-37)33-24(38)16(2)27/h4-6,8,10-13,18H,2,7,9,14H2,1,3H3,(H,33,38)(H,30,34,35)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 533.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).