3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide

C27H24N6O2 — CID 25269147

IUPAC3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H24N6O2/c1-32-11-13-33(14-12-32)24-10-9-19(25-21-7-2-3-8-22(21)27(35)31-30-25)16-23(24)29-26(34)20-6-4-5-18(15-20)17-28/h2-10,15-16H,11-14H2,1H3,(H,29,34)(H,31,35)
InChIKeyPYROIVLMTIYTDD-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.47
Rot. Bonds4

About 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide

3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide (PubChem CID 25269147) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide
PubChem CID25269147
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H24N6O2/c1-32-11-13-33(14-12-32)24-10-9-19(25-21-7-2-3-8-22(21)27(35)31-30-25)16-23(24)29-26(34)20-6-4-5-18(15-20)17-28/h2-10,15-16H,11-14H2,1H3,(H,29,34)(H,31,35)
InChIKeyPYROIVLMTIYTDD-UHFFFAOYSA-N
XLogP3.47
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
CID 25269851
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 11633363
3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-naphthalen-2-ylphenyl]benzamide
CID 127046364
N-(5-bromo-2-morpholin-4-ylphenyl)-3-cyanobenzamide
CID 46813523
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
CID 168638670
3-cyano-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18090514
3-N,3-N-dimethyl-1-N-[2-(4-methylpiperazin-1-yl)phenyl]benzene-1,3-dicarboxamide
CID 57327062
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propan-2-yloxybenzamide
CID 91675880
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
CID 91675876

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide (CID 25269147) is 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2NC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide?
The InChIKey is PYROIVLMTIYTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-32-11-13-33(14-12-32)24-10-9-19(25-21-7-2-3-8-22(21)27(35)31-30-25)16-23(24)29-26(34)20-6-4-5-18(15-20)17-28/h2-10,15-16H,11-14H2,1H3,(H,29,34)(H,31,35).
What are the key properties of 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide?
3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 25269147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).