ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate

C26H24ClFN6O2 — CID 45274110

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cn[nH]c2)c1
InChIInChI=1S/C26H24ClFN6O2/c1-2-36-24(35)9-6-17-4-3-5-19(12-17)21-16-30-26(33-20-7-8-23(28)22(27)13-20)34-25(21)29-11-10-18-14-31-32-15-18/h3-9,12-16H,2,10-11H2,1H3,(H,31,32)(H2,29,30,33,34)/b9-6+
InChIKeySFEKMUHLHOFYKV-RMKNXTFCSA-N
MW506.97 g/mol
LogP5.63
Rot. Bonds10

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

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 45274110) 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-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID45274110
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cn[nH]c2)c1
InChIInChI=1S/C26H24ClFN6O2/c1-2-36-24(35)9-6-17-4-3-5-19(12-17)21-16-30-26(33-20-7-8-23(28)22(27)13-20)34-25(21)29-11-10-18-14-31-32-15-18/h3-9,12-16H,2,10-11H2,1H3,(H,31,32)(H2,29,30,33,34)/b9-6+
InChIKeySFEKMUHLHOFYKV-RMKNXTFCSA-N
XLogP5.63
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.63
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 ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 45274110) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cn[nH]c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is SFEKMUHLHOFYKV-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-2-36-24(35)9-6-17-4-3-5-19(12-17)21-16-30-26(33-20-7-8-23(28)22(27)13-20)34-25(21)29-11-10-18-14-31-32-15-18/h3-9,12-16H,2,10-11H2,1H3,(H,31,32)(H2,29,30,33,34)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 506.97 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 45274110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).