2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C23H19BrFN7O — CID 175941649

IUPAC2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H19BrFN7O/c1-13(21(26)33)15-5-8-19(25)20(9-15)30-22-18(14-3-6-16(24)7-4-14)11-27-23(31-22)29-17-10-28-32(2)12-17/h3-12H,1H2,2H3,(H2,26,33)(H2,27,29,30,31)
InChIKeyVCYQLPRIAFTBFG-UHFFFAOYSA-N
MW508.36 g/mol
LogP4.76
Rot. Bonds7

About 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 175941649) has the molecular formula C23H19BrFN7O and a molecular weight of 508.36 g/mol. Its IUPAC name is 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID175941649
Molecular FormulaC23H19BrFN7O
Molecular Weight508.36 g/mol
Exact Mass507.08
IUPAC Name2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H19BrFN7O/c1-13(21(26)33)15-5-8-19(25)20(9-15)30-22-18(14-3-6-16(24)7-4-14)11-27-23(31-22)29-17-10-28-32(2)12-17/h3-12H,1H2,2H3,(H2,26,33)(H2,27,29,30,31)
InChIKeyVCYQLPRIAFTBFG-UHFFFAOYSA-N
XLogP4.76
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 175941649) is 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=C(C(N)=O)c1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is VCYQLPRIAFTBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN7O/c1-13(21(26)33)15-5-8-19(25)20(9-15)30-22-18(14-3-6-16(24)7-4-14)11-27-23(31-22)29-17-10-28-32(2)12-17/h3-12H,1H2,2H3,(H2,26,33)(H2,27,29,30,31).
What are the key properties of 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 508.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-bromophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 175941649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).