(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide

C28H26ClFN6O2 — CID 134135323

IUPAC(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C28H26ClFN6O2/c29-23-14-21(8-9-25(23)38-17-19-5-3-6-20(30)13-19)34-28-22-15-26(31-16-24(22)32-18-33-28)35-27(37)7-4-12-36-10-1-2-11-36/h3-9,13-16,18H,1-2,10-12,17H2,(H,31,35,37)(H,32,33,34)/b7-4+
InChIKeyPWLHYVUELGJGPD-QPJJXVBHSA-N
MW533.01 g/mol
LogP5.73
Rot. Bonds9

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 134135323) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID134135323
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C28H26ClFN6O2/c29-23-14-21(8-9-25(23)38-17-19-5-3-6-20(30)13-19)34-28-22-15-26(31-16-24(22)32-18-33-28)35-27(37)7-4-12-36-10-1-2-11-36/h3-9,13-16,18H,1-2,10-12,17H2,(H,31,35,37)(H,32,33,34)/b7-4+
InChIKeyPWLHYVUELGJGPD-QPJJXVBHSA-N
XLogP5.73
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 55.73
H-Bond Donors ≤ 52
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 (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide (CID 134135323) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide is O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is PWLHYVUELGJGPD-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c29-23-14-21(8-9-25(23)38-17-19-5-3-6-20(30)13-19)34-28-22-15-26(31-16-24(22)32-18-33-28)35-27(37)7-4-12-36-10-1-2-11-36/h3-9,13-16,18H,1-2,10-12,17H2,(H,31,35,37)(H,32,33,34)/b7-4+.
What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 533.01 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 134135323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).