2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide

C38H36F2N6O3 — CID 89186847

IUPAC2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide
SMILESC=C(/C(=C1/C=CC=CN1C)c1ccnc(Nc2cccc(OCCN3CCOCC3)c2)n1)c1cccc(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C38H36F2N6O3/c1-26(27-8-5-9-28(24-27)42-37(47)36-31(39)12-7-13-32(36)40)35(34-14-3-4-17-45(34)2)33-15-16-41-38(44-33)43-29-10-6-11-30(25-29)49-23-20-46-18-21-48-22-19-46/h3-17,24-25H,1,18-23H2,2H3,(H,42,47)(H,41,43,44)/b35-34+
InChIKeyFVIVSKMGPMOTKF-XAHDOWKMSA-N
MW662.74 g/mol
LogP6.90
Rot. Bonds11

About 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide (PubChem CID 89186847) has the molecular formula C38H36F2N6O3 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide
PubChem CID89186847
Molecular FormulaC38H36F2N6O3
Molecular Weight662.74 g/mol
Exact Mass662.28
IUPAC Name2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide
SMILESC=C(/C(=C1/C=CC=CN1C)c1ccnc(Nc2cccc(OCCN3CCOCC3)c2)n1)c1cccc(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C38H36F2N6O3/c1-26(27-8-5-9-28(24-27)42-37(47)36-31(39)12-7-13-32(36)40)35(34-14-3-4-17-45(34)2)33-15-16-41-38(44-33)43-29-10-6-11-30(25-29)49-23-20-46-18-21-48-22-19-46/h3-17,24-25H,1,18-23H2,2H3,(H,42,47)(H,41,43,44)/b35-34+
InChIKeyFVIVSKMGPMOTKF-XAHDOWKMSA-N
XLogP6.90
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide (CID 89186847) is 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide is C=C(/C(=C1/C=CC=CN1C)c1ccnc(Nc2cccc(OCCN3CCOCC3)c2)n1)c1cccc(NC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide?
The InChIKey is FVIVSKMGPMOTKF-XAHDOWKMSA-N. The full InChI is InChI=1S/C38H36F2N6O3/c1-26(27-8-5-9-28(24-27)42-37(47)36-31(39)12-7-13-32(36)40)35(34-14-3-4-17-45(34)2)33-15-16-41-38(44-33)43-29-10-6-11-30(25-29)49-23-20-46-18-21-48-22-19-46/h3-17,24-25H,1,18-23H2,2H3,(H,42,47)(H,41,43,44)/b35-34+.
What are the key properties of 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide has a molecular weight of 662.74 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[(3E)-3-(1-methyl-2-pyridinylidene)-3-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]prop-1-en-2-yl]phenyl]benzamide is sourced from PubChem (CID 89186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).