5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C31H36F3N5O4S — CID 162582891

IUPAC5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESC/C=C\C(=C/C(C)OCCCN1CCOCC1)Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)n1
InChIInChI=1S/C31H36F3N5O4S/c1-3-6-24(19-22(2)42-16-5-13-39-14-17-41-18-15-39)37-30-35-12-11-26(38-30)27-9-10-28(44-27)29(40)36-21-23-7-4-8-25(20-23)43-31(32,33)34/h3-4,6-12,19-20,22H,5,13-18,21H2,1-2H3,(H,36,40)(H,35,37,38)/b6-3-,24-19+
InChIKeyKWQKZKMOMMRSQC-JMHFLRCYSA-N
MW631.72 g/mol
LogP6.03
Rot. Bonds14

About 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 162582891) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID162582891
Molecular FormulaC31H36F3N5O4S
Molecular Weight631.72 g/mol
Exact Mass631.24
IUPAC Name5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESC/C=C\C(=C/C(C)OCCCN1CCOCC1)Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)n1
InChIInChI=1S/C31H36F3N5O4S/c1-3-6-24(19-22(2)42-16-5-13-39-14-17-41-18-15-39)37-30-35-12-11-26(38-30)27-9-10-28(44-27)29(40)36-21-23-7-4-8-25(20-23)43-31(32,33)34/h3-4,6-12,19-20,22H,5,13-18,21H2,1-2H3,(H,36,40)(H,35,37,38)/b6-3-,24-19+
InChIKeyKWQKZKMOMMRSQC-JMHFLRCYSA-N
XLogP6.03
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 162582891) is 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is C/C=C\C(=C/C(C)OCCCN1CCOCC1)Nc1nccc(-c2ccc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)n1.
What is the InChIKey of 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is KWQKZKMOMMRSQC-JMHFLRCYSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-3-6-24(19-22(2)42-16-5-13-39-14-17-41-18-15-39)37-30-35-12-11-26(38-30)27-9-10-28(44-27)29(40)36-21-23-7-4-8-25(20-23)43-31(32,33)34/h3-4,6-12,19-20,22H,5,13-18,21H2,1-2H3,(H,36,40)(H,35,37,38)/b6-3-,24-19+.
What are the key properties of 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 631.72 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 162582891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).