ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate

C26H24ClFN6O2 — CID 59354114

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1
InChIInChI=1S/C26H24ClFN6O2/c1-3-36-24(35)10-7-17-5-4-6-19(11-17)21-15-30-26(32-20-8-9-23(28)22(27)12-20)33-25(21)29-13-18-14-31-34(2)16-18/h4-12,14-16H,3,13H2,1-2H3,(H2,29,30,32,33)/b10-7+
InChIKeyFNQHWNNOVFUOFR-JXMROGBWSA-N
MW506.97 g/mol
LogP5.60
Rot. Bonds9

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59354114) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59354114
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1
InChIInChI=1S/C26H24ClFN6O2/c1-3-36-24(35)10-7-17-5-4-6-19(11-17)21-15-30-26(32-20-8-9-23(28)22(27)12-20)33-25(21)29-13-18-14-31-34(2)16-18/h4-12,14-16H,3,13H2,1-2H3,(H2,29,30,32,33)/b10-7+
InChIKeyFNQHWNNOVFUOFR-JXMROGBWSA-N
XLogP5.60
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59354114) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnn(C)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is FNQHWNNOVFUOFR-JXMROGBWSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-3-36-24(35)10-7-17-5-4-6-19(11-17)21-15-30-26(32-20-8-9-23(28)22(27)12-20)33-25(21)29-13-18-14-31-34(2)16-18/h4-12,14-16H,3,13H2,1-2H3,(H2,29,30,32,33)/b10-7+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 506.97 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59354114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).