N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide

C35H37N10O+ — CID 67160356

IUPACN-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide
SMILESCC[N+]1(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cn(C)cn6)c5)nc5ccccn45)n3)cc2)CCNCC1
InChIInChI=1S/C35H36N10O/c1-3-45(19-16-36-17-20-45)29-12-10-26(11-13-29)40-35-37-15-14-30(41-35)34-33(42-31-9-4-5-18-44(31)34)25-7-6-8-27(21-25)39-32(46)22-28-23-43(2)24-38-28/h4-15,18,21,23-24,36H,3,16-17,19-20,22H2,1-2H3,(H-,37,39,40,41,46)/p+1
InChIKeyBGZZGQIRUSCXLA-UHFFFAOYSA-O
MW613.75 g/mol
LogP5.05
Rot. Bonds9

About N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide

N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide (PubChem CID 67160356) has the molecular formula C35H37N10O+ and a molecular weight of 613.75 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide
PubChem CID67160356
Molecular FormulaC35H37N10O+
Molecular Weight613.75 g/mol
Exact Mass613.31
IUPAC NameN-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide
SMILESCC[N+]1(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cn(C)cn6)c5)nc5ccccn45)n3)cc2)CCNCC1
InChIInChI=1S/C35H36N10O/c1-3-45(19-16-36-17-20-45)29-12-10-26(11-13-29)40-35-37-15-14-30(41-35)34-33(42-31-9-4-5-18-44(31)34)25-7-6-8-27(21-25)39-32(46)22-28-23-43(2)24-38-28/h4-15,18,21,23-24,36H,3,16-17,19-20,22H2,1-2H3,(H-,37,39,40,41,46)/p+1
InChIKeyBGZZGQIRUSCXLA-UHFFFAOYSA-O
XLogP5.05
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide?
The IUPAC name of N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide (CID 67160356) is N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide.
What is the SMILES notation for N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide?
The canonical SMILES for N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide is CC[N+]1(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cn(C)cn6)c5)nc5ccccn45)n3)cc2)CCNCC1.
What is the InChIKey of N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide?
The InChIKey is BGZZGQIRUSCXLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36N10O/c1-3-45(19-16-36-17-20-45)29-12-10-26(11-13-29)40-35-37-15-14-30(41-35)34-33(42-31-9-4-5-18-44(31)34)25-7-6-8-27(21-25)39-32(46)22-28-23-43(2)24-38-28/h4-15,18,21,23-24,36H,3,16-17,19-20,22H2,1-2H3,(H-,37,39,40,41,46)/p+1.
What are the key properties of N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide?
N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide has a molecular weight of 613.75 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(1-ethylpiperazin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(1-methylimidazol-4-yl)acetamide is sourced from PubChem (CID 67160356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).