N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C37H40F2N8O3S — CID 86652792

IUPACN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(NCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C37H40F2N8O3S/c1-46(2)17-22-50-28-10-4-9-27(24-28)43-36-40-15-13-31(44-36)34-33(45-37(51-34)41-14-6-16-47-18-20-49-21-19-47)25-7-3-8-26(23-25)42-35(48)32-29(38)11-5-12-30(32)39/h3-5,7-13,15,23-24H,6,14,16-22H2,1-2H3,(H,41,45)(H,42,48)(H,40,43,44)
InChIKeyPURLDUQBDARWMJ-UHFFFAOYSA-N
MW714.84 g/mol
LogP6.62
Rot. Bonds15

About N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 86652792) has the molecular formula C37H40F2N8O3S and a molecular weight of 714.84 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID86652792
Molecular FormulaC37H40F2N8O3S
Molecular Weight714.84 g/mol
Exact Mass714.29
IUPAC NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(NCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C37H40F2N8O3S/c1-46(2)17-22-50-28-10-4-9-27(24-28)43-36-40-15-13-31(44-36)34-33(45-37(51-34)41-14-6-16-47-18-20-49-21-19-47)25-7-3-8-26(23-25)42-35(48)32-29(38)11-5-12-30(32)39/h3-5,7-13,15,23-24H,6,14,16-22H2,1-2H3,(H,41,45)(H,42,48)(H,40,43,44)
InChIKeyPURLDUQBDARWMJ-UHFFFAOYSA-N
XLogP6.62
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 86652792) is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3sc(NCCCN4CCOCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is PURLDUQBDARWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N8O3S/c1-46(2)17-22-50-28-10-4-9-27(24-28)43-36-40-15-13-31(44-36)34-33(45-37(51-34)41-14-6-16-47-18-20-49-21-19-47)25-7-3-8-26(23-25)42-35(48)32-29(38)11-5-12-30(32)39/h3-5,7-13,15,23-24H,6,14,16-22H2,1-2H3,(H,41,45)(H,42,48)(H,40,43,44).
What are the key properties of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 714.84 g/mol, XLogP of 6.62, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 86652792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).