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

C35H33FN8OS — CID 67161623

IUPACN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2F)CC1
InChIInChI=1S/C35H33FN8OS/c1-2-42-16-18-43(19-17-42)30-12-11-26(22-28(30)36)39-35-37-14-13-29(40-35)34-33(41-31-10-3-4-15-44(31)34)24-7-5-8-25(21-24)38-32(45)23-27-9-6-20-46-27/h3-15,20-22H,2,16-19,23H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyAGQSRBIXNMQSTE-UHFFFAOYSA-N
MW632.77 g/mol
LogP6.73
Rot. Bonds9

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

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 67161623) has the molecular formula C35H33FN8OS and a molecular weight of 632.77 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID67161623
Molecular FormulaC35H33FN8OS
Molecular Weight632.77 g/mol
Exact Mass632.25
IUPAC NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2F)CC1
InChIInChI=1S/C35H33FN8OS/c1-2-42-16-18-43(19-17-42)30-12-11-26(22-28(30)36)39-35-37-14-13-29(40-35)34-33(41-31-10-3-4-15-44(31)34)24-7-5-8-25(21-24)38-32(45)23-27-9-6-20-46-27/h3-15,20-22H,2,16-19,23H2,1H3,(H,38,45)(H,37,39,40)
InChIKeyAGQSRBIXNMQSTE-UHFFFAOYSA-N
XLogP6.73
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 67161623) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]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-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cccs6)c5)nc5ccccn45)n3)cc2F)CC1.
What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is AGQSRBIXNMQSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8OS/c1-2-42-16-18-43(19-17-42)30-12-11-26(22-28(30)36)39-35-37-14-13-29(40-35)34-33(41-31-10-3-4-15-44(31)34)24-7-5-8-25(21-24)38-32(45)23-27-9-6-20-46-27/h3-15,20-22H,2,16-19,23H2,1H3,(H,38,45)(H,37,39,40).
What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 632.77 g/mol, XLogP of 6.73, 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-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 67161623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).