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

C35H31N7O2S — CID 52934065

IUPACN-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(=O)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2)C1
InChIInChI=1S/C35H31N7O2S/c1-23(43)41-18-15-26(22-41)24-10-12-27(13-11-24)38-35-36-16-14-30(39-35)34-33(40-31-9-2-3-17-42(31)34)25-6-4-7-28(20-25)37-32(44)21-29-8-5-19-45-29/h2-14,16-17,19-20,26H,15,18,21-22H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyBANXDSXTESEJKW-UHFFFAOYSA-N
MW613.75 g/mol
LogP6.78
Rot. Bonds8

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

N-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 52934065) has the molecular formula C35H31N7O2S and a molecular weight of 613.75 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(1-acetylpyrrolidin-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-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID52934065
Molecular FormulaC35H31N7O2S
Molecular Weight613.75 g/mol
Exact Mass613.23
IUPAC NameN-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC(=O)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2)C1
InChIInChI=1S/C35H31N7O2S/c1-23(43)41-18-15-26(22-41)24-10-12-27(13-11-24)38-35-36-16-14-30(39-35)34-33(40-31-9-2-3-17-42(31)34)25-6-4-7-28(20-25)37-32(44)21-29-8-5-19-45-29/h2-14,16-17,19-20,26H,15,18,21-22H2,1H3,(H,37,44)(H,36,38,39)
InChIKeyBANXDSXTESEJKW-UHFFFAOYSA-N
XLogP6.78
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[4-(1-acetylpyrrolidin-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-[4-(1-acetylpyrrolidin-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-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 52934065) is N-[3-[3-[2-[4-(1-acetylpyrrolidin-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-[4-(1-acetylpyrrolidin-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-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CC(=O)N1CCC(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2)C1.
What is the InChIKey of N-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is BANXDSXTESEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O2S/c1-23(43)41-18-15-26(22-41)24-10-12-27(13-11-24)38-35-36-16-14-30(39-35)34-33(40-31-9-2-3-17-42(31)34)25-6-4-7-28(20-25)37-32(44)21-29-8-5-19-45-29/h2-14,16-17,19-20,26H,15,18,21-22H2,1H3,(H,37,44)(H,36,38,39).
What are the key properties of N-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 613.75 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(1-acetylpyrrolidin-3-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 52934065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).