2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C33H33ClFN7O — CID 163918477

IUPAC2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)Cc2cccc(Nc3ncc4nc(-c5ccccc5F)c5cc(Cl)ccc5c4n3)c2)CC1
InChIInChI=1S/C33H33ClFN7O/c1-41-14-16-42(17-15-41)13-5-12-36-30(43)19-22-6-4-7-24(18-22)38-33-37-21-29-32(40-33)25-11-10-23(34)20-27(25)31(39-29)26-8-2-3-9-28(26)35/h2-4,6-11,18,20-21H,5,12-17,19H2,1H3,(H,36,43)(H,37,38,40)
InChIKeyQYIYQSZTUDFNIK-UHFFFAOYSA-N
MW598.13 g/mol
LogP5.68
Rot. Bonds9

About 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 163918477) has the molecular formula C33H33ClFN7O and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID163918477
Molecular FormulaC33H33ClFN7O
Molecular Weight598.13 g/mol
Exact Mass597.24
IUPAC Name2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCN1CCN(CCCNC(=O)Cc2cccc(Nc3ncc4nc(-c5ccccc5F)c5cc(Cl)ccc5c4n3)c2)CC1
InChIInChI=1S/C33H33ClFN7O/c1-41-14-16-42(17-15-41)13-5-12-36-30(43)19-22-6-4-7-24(18-22)38-33-37-21-29-32(40-33)25-11-10-23(34)20-27(25)31(39-29)26-8-2-3-9-28(26)35/h2-4,6-11,18,20-21H,5,12-17,19H2,1H3,(H,36,43)(H,37,38,40)
InChIKeyQYIYQSZTUDFNIK-UHFFFAOYSA-N
XLogP5.68
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.13
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 163918477) is 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is CN1CCN(CCCNC(=O)Cc2cccc(Nc3ncc4nc(-c5ccccc5F)c5cc(Cl)ccc5c4n3)c2)CC1.
What is the InChIKey of 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is QYIYQSZTUDFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O/c1-41-14-16-42(17-15-41)13-5-12-36-30(43)19-22-6-4-7-24(18-22)38-33-37-21-29-32(40-33)25-11-10-23(34)20-27(25)31(39-29)26-8-2-3-9-28(26)35/h2-4,6-11,18,20-21H,5,12-17,19H2,1H3,(H,36,43)(H,37,38,40).
What are the key properties of 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 598.13 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[8-chloro-6-(2-fluorophenyl)pyrimido[5,4-c]isoquinolin-2-yl]amino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 163918477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).