N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C37H38N8OS — CID 52932874

IUPACN-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)CC1
InChIInChI=1S/C37H38N8OS/c1-43(2)30-15-19-44(20-16-30)25-26-8-5-10-28(22-26)40-37-38-17-14-32(41-37)36-35(42-33-13-3-4-18-45(33)36)27-9-6-11-29(23-27)39-34(46)24-31-12-7-21-47-31/h3-14,17-18,21-23,30H,15-16,19-20,24-25H2,1-2H3,(H,39,46)(H,38,40,41)
InChIKeyRCQKRTMFYANKNH-UHFFFAOYSA-N
MW642.83 g/mol
LogP6.97
Rot. Bonds10

About N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52932874) has the molecular formula C37H38N8OS and a molecular weight of 642.83 g/mol. Its IUPAC name is N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID52932874
Molecular FormulaC37H38N8OS
Molecular Weight642.83 g/mol
Exact Mass642.29
IUPAC NameN-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)CC1
InChIInChI=1S/C37H38N8OS/c1-43(2)30-15-19-44(20-16-30)25-26-8-5-10-28(22-26)40-37-38-17-14-32(41-37)36-35(42-33-13-3-4-18-45(33)36)27-9-6-11-29(23-27)39-34(46)24-31-12-7-21-47-31/h3-14,17-18,21-23,30H,15-16,19-20,24-25H2,1-2H3,(H,39,46)(H,38,40,41)
InChIKeyRCQKRTMFYANKNH-UHFFFAOYSA-N
XLogP6.97
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52932874) is N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CN(C)C1CCN(Cc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)CC1.
What is the InChIKey of N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is RCQKRTMFYANKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8OS/c1-43(2)30-15-19-44(20-16-30)25-26-8-5-10-28(22-26)40-37-38-17-14-32(41-37)36-35(42-33-13-3-4-18-45(33)36)27-9-6-11-29(23-27)39-34(46)24-31-12-7-21-47-31/h3-14,17-18,21-23,30H,15-16,19-20,24-25H2,1-2H3,(H,39,46)(H,38,40,41).
What are the key properties of N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 642.83 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52932874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).