N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C33H30FN7OS — CID 67160181

IUPACN-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5cccs5)c4)nc4c(F)cccn34)n2)c1
InChIInChI=1S/C33H30FN7OS/c1-40(2)17-14-22-7-3-9-24(19-22)37-33-35-15-13-28(38-33)31-30(39-32-27(34)12-5-16-41(31)32)23-8-4-10-25(20-23)36-29(42)21-26-11-6-18-43-26/h3-13,15-16,18-20H,14,17,21H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyNOJHFVQGCUPOKV-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.69
Rot. Bonds10

About N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 67160181) has the molecular formula C33H30FN7OS and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID67160181
Molecular FormulaC33H30FN7OS
Molecular Weight591.72 g/mol
Exact Mass591.22
IUPAC NameN-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5cccs5)c4)nc4c(F)cccn34)n2)c1
InChIInChI=1S/C33H30FN7OS/c1-40(2)17-14-22-7-3-9-24(19-22)37-33-35-15-13-28(38-33)31-30(39-32-27(34)12-5-16-41(31)32)23-8-4-10-25(20-23)36-29(42)21-26-11-6-18-43-26/h3-13,15-16,18-20H,14,17,21H2,1-2H3,(H,36,42)(H,35,37,38)
InChIKeyNOJHFVQGCUPOKV-UHFFFAOYSA-N
XLogP6.69
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 67160181) is N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5cccs5)c4)nc4c(F)cccn34)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is NOJHFVQGCUPOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7OS/c1-40(2)17-14-22-7-3-9-24(19-22)37-33-35-15-13-28(38-33)31-30(39-32-27(34)12-5-16-41(31)32)23-8-4-10-25(20-23)36-29(42)21-26-11-6-18-43-26/h3-13,15-16,18-20H,14,17,21H2,1-2H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 591.72 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-8-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 67160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).