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

C35H33N7OS — CID 52934064

IUPACN-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCC(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)C1
InChIInChI=1S/C35H33N7OS/c1-2-41-18-15-26(23-41)24-8-5-11-28(20-24)38-35-36-16-14-30(39-35)34-33(40-31-13-3-4-17-42(31)34)25-9-6-10-27(21-25)37-32(43)22-29-12-7-19-44-29/h3-14,16-17,19-21,26H,2,15,18,22-23H2,1H3,(H,37,43)(H,36,38,39)
InChIKeyMNARDWYJXYUUJM-UHFFFAOYSA-N
MW599.76 g/mol
LogP7.25
Rot. Bonds9

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

N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52934064) has the molecular formula C35H33N7OS and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID52934064
Molecular FormulaC35H33N7OS
Molecular Weight599.76 g/mol
Exact Mass599.25
IUPAC NameN-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCC(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)C1
InChIInChI=1S/C35H33N7OS/c1-2-41-18-15-26(23-41)24-8-5-11-28(20-24)38-35-36-16-14-30(39-35)34-33(40-31-13-3-4-17-42(31)34)25-9-6-10-27(21-25)37-32(43)22-29-12-7-19-44-29/h3-14,16-17,19-21,26H,2,15,18,22-23H2,1H3,(H,37,43)(H,36,38,39)
InChIKeyMNARDWYJXYUUJM-UHFFFAOYSA-N
XLogP7.25
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)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-(1-ethylpyrrolidin-3-yl)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-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52934064) is N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)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-(1-ethylpyrrolidin-3-yl)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-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CCN1CCC(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)c2)C1.
What is the InChIKey of N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is MNARDWYJXYUUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7OS/c1-2-41-18-15-26(23-41)24-8-5-11-28(20-24)38-35-36-16-14-30(39-35)34-33(40-31-13-3-4-17-42(31)34)25-9-6-10-27(21-25)37-32(43)22-29-12-7-19-44-29/h3-14,16-17,19-21,26H,2,15,18,22-23H2,1H3,(H,37,43)(H,36,38,39).
What are the key properties of N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[3-(1-ethylpyrrolidin-3-yl)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 7.25, 9 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-(1-ethylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52934064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).