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

C33H26N8OS — CID 52935637

IUPACN-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(Cn4ccnc4)c3)n2)c1
InChIInChI=1S/C33H26N8OS/c42-30(20-27-10-5-17-43-27)36-26-9-4-7-24(19-26)31-32(41-15-2-1-11-29(41)39-31)28-12-13-35-33(38-28)37-25-8-3-6-23(18-25)21-40-16-14-34-22-40/h1-19,22H,20-21H2,(H,36,42)(H,35,37,38)
InChIKeyHFDGEEWWBHIGBR-UHFFFAOYSA-N
MW582.69 g/mol
LogP6.69
Rot. Bonds9

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

N-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52935637) has the molecular formula C33H26N8OS and a molecular weight of 582.69 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID52935637
Molecular FormulaC33H26N8OS
Molecular Weight582.69 g/mol
Exact Mass582.20
IUPAC NameN-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(Cn4ccnc4)c3)n2)c1
InChIInChI=1S/C33H26N8OS/c42-30(20-27-10-5-17-43-27)36-26-9-4-7-24(19-26)31-32(41-15-2-1-11-29(41)39-31)28-12-13-35-33(38-28)37-25-8-3-6-23(18-25)21-40-16-14-34-22-40/h1-19,22H,20-21H2,(H,36,42)(H,35,37,38)
InChIKeyHFDGEEWWBHIGBR-UHFFFAOYSA-N
XLogP6.69
TPSA102.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 56.69
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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52935637) is N-[3-[3-[2-[3-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)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-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(Cn4ccnc4)c3)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is HFDGEEWWBHIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8OS/c42-30(20-27-10-5-17-43-27)36-26-9-4-7-24(19-26)31-32(41-15-2-1-11-29(41)39-31)28-12-13-35-33(38-28)37-25-8-3-6-23(18-25)21-40-16-14-34-22-40/h1-19,22H,20-21H2,(H,36,42)(H,35,37,38).
What are the key properties of N-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[3-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 582.69 g/mol, XLogP of 6.69, 9 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-(imidazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52935637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).