N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide

C32H27F2N7OS — CID 46865992

IUPACN-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C32H27F2N7OS/c1-40(2)16-14-20-9-11-22(12-10-20)37-31-35-15-13-26(38-31)29-28(39-32-41(29)17-18-43-32)21-5-3-6-23(19-21)36-30(42)27-24(33)7-4-8-25(27)34/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyCDIOXDOXJQDENS-UHFFFAOYSA-N
MW595.68 g/mol
LogP6.90
Rot. Bonds9

About N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 46865992) has the molecular formula C32H27F2N7OS and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
PubChem CID46865992
Molecular FormulaC32H27F2N7OS
Molecular Weight595.68 g/mol
Exact Mass595.20
IUPAC NameN-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1
InChIInChI=1S/C32H27F2N7OS/c1-40(2)16-14-20-9-11-22(12-10-20)37-31-35-15-13-26(38-31)29-28(39-32-41(29)17-18-43-32)21-5-3-6-23(19-21)36-30(42)27-24(33)7-4-8-25(27)34/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyCDIOXDOXJQDENS-UHFFFAOYSA-N
XLogP6.90
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (CID 46865992) is N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nc4sccn34)n2)cc1.
What is the InChIKey of N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is CDIOXDOXJQDENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N7OS/c1-40(2)16-14-20-9-11-22(12-10-20)37-31-35-15-13-26(38-31)29-28(39-32-41(29)17-18-43-32)21-5-3-6-23(19-21)36-30(42)27-24(33)7-4-8-25(27)34/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 595.68 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 46865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).