(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C23H20ClFN4O3 — CID 59353207

IUPAC(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1
InChIInChI=1S/C23H20ClFN4O3/c24-19-11-16(5-6-20(19)25)28-23-26-12-18(22(29-23)27-17-8-9-32-13-17)15-3-1-2-14(10-15)4-7-21(30)31/h1-7,10-12,17H,8-9,13H2,(H,30,31)(H2,26,27,28,29)/b7-4+/t17-/m0/s1
InChIKeyKBNCJEILPHWOLT-PFWMLDTASA-N
MW454.89 g/mol
LogP4.98
Rot. Bonds7

About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353207) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353207
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1
InChIInChI=1S/C23H20ClFN4O3/c24-19-11-16(5-6-20(19)25)28-23-26-12-18(22(29-23)27-17-8-9-32-13-17)15-3-1-2-14(10-15)4-7-21(30)31/h1-7,10-12,17H,8-9,13H2,(H,30,31)(H2,26,27,28,29)/b7-4+/t17-/m0/s1
InChIKeyKBNCJEILPHWOLT-PFWMLDTASA-N
XLogP4.98
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353207) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N[C@H]2CCOC2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is KBNCJEILPHWOLT-PFWMLDTASA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-19-11-16(5-6-20(19)25)28-23-26-12-18(22(29-23)27-17-8-9-32-13-17)15-3-1-2-14(10-15)4-7-21(30)31/h1-7,10-12,17H,8-9,13H2,(H,30,31)(H2,26,27,28,29)/b7-4+/t17-/m0/s1.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 454.89 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).