N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C28H27ClN6O — CID 24826800

IUPACN-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36)
InChIKeySSMGHCKFVYUXLG-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.09
Rot. Bonds4

About N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826800) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
PubChem CID24826800
Molecular FormulaC28H27ClN6O
Molecular Weight499.02 g/mol
Exact Mass498.19
IUPAC NameN-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36)
InChIKeySSMGHCKFVYUXLG-UHFFFAOYSA-N
XLogP4.09
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 24826800) is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is SSMGHCKFVYUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36).
What are the key properties of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?
N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 499.02 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).