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

C35H33N7OS — CID 67162285

IUPACN-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1
InChIInChI=1S/C35H33N7OS/c43-32(24-29-12-7-21-44-29)37-28-11-6-9-26(23-28)33-34(42-19-2-1-13-31(42)40-33)30-14-16-36-35(39-30)38-27-10-5-8-25(22-27)15-20-41-17-3-4-18-41/h1-2,5-14,16,19,21-23H,3-4,15,17-18,20,24H2,(H,37,43)(H,36,38,39)
InChIKeyBQIKNTDOCXKBRD-UHFFFAOYSA-N
MW599.76 g/mol
LogP7.08
Rot. Bonds10

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

N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 67162285) has the molecular formula C35H33N7OS and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID67162285
Molecular FormulaC35H33N7OS
Molecular Weight599.76 g/mol
Exact Mass599.25
IUPAC NameN-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1
InChIInChI=1S/C35H33N7OS/c43-32(24-29-12-7-21-44-29)37-28-11-6-9-26(23-28)33-34(42-19-2-1-13-31(42)40-33)30-14-16-36-35(39-30)38-27-10-5-8-25(22-27)15-20-41-17-3-4-18-41/h1-2,5-14,16,19,21-23H,3-4,15,17-18,20,24H2,(H,37,43)(H,36,38,39)
InChIKeyBQIKNTDOCXKBRD-UHFFFAOYSA-N
XLogP7.08
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[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-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 67162285) is N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN4CCCC4)c3)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is BQIKNTDOCXKBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7OS/c43-32(24-29-12-7-21-44-29)37-28-11-6-9-26(23-28)33-34(42-19-2-1-13-31(42)40-33)30-14-16-36-35(39-30)38-27-10-5-8-25(22-27)15-20-41-17-3-4-18-41/h1-2,5-14,16,19,21-23H,3-4,15,17-18,20,24H2,(H,37,43)(H,36,38,39).
What are the key properties of N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[3-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 599.76 g/mol, XLogP of 7.08, 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-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 67162285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).