N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide

C22H23ClN6O — CID 142998036

IUPACN-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide
SMILESCN1CCN(c2cc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc(N)n2)CC1
InChIInChI=1S/C22H23ClN6O/c1-28-9-11-29(12-10-28)20-14-19(26-22(24)27-20)16-3-2-4-18(13-16)25-21(30)15-5-7-17(23)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyMRSOABUXUSSSQU-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.38
Rot. Bonds4

About N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide

N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide (PubChem CID 142998036) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide
PubChem CID142998036
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC NameN-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide
SMILESCN1CCN(c2cc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc(N)n2)CC1
InChIInChI=1S/C22H23ClN6O/c1-28-9-11-29(12-10-28)20-14-19(26-22(24)27-20)16-3-2-4-18(13-16)25-21(30)15-5-7-17(23)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyMRSOABUXUSSSQU-UHFFFAOYSA-N
XLogP3.38
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422461
4-(4-methylpiperazin-1-yl)-6-(4-phenylphenyl)pyrimidin-2-amine
CID 25129879
4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 11267697
4-chloro-N-[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063683
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116216
N-(3-acetylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84574044
4-chloro-N-[3-(6-methylquinolin-2-yl)phenyl]benzamide
CID 74763620
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
CID 41077615
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077662
6-[(3-chlorobenzoyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 50783032

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide (CID 142998036) is N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide is CN1CCN(c2cc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc(N)n2)CC1.
What is the InChIKey of N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide?
The InChIKey is MRSOABUXUSSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-28-9-11-29(12-10-28)20-14-19(26-22(24)27-20)16-3-2-4-18(13-16)25-21(30)15-5-7-17(23)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide?
N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide has a molecular weight of 422.92 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 142998036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).