2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C24H25ClN8 — CID 163404114

IUPAC2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)n3)cnnc12
InChIInChI=1S/C24H25ClN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)29-22-8-9-26-24(30-22)28-17-6-7-21(19(25)14-17)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyOOTWDKDLIQMZDL-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.62
Rot. Bonds5

About 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404114) has the molecular formula C24H25ClN8 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404114
Molecular FormulaC24H25ClN8
Molecular Weight460.97 g/mol
Exact Mass460.19
IUPAC Name2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)n3)cnnc12
InChIInChI=1S/C24H25ClN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)29-22-8-9-26-24(30-22)28-17-6-7-21(19(25)14-17)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31)
InChIKeyOOTWDKDLIQMZDL-UHFFFAOYSA-N
XLogP4.62
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
N-(3-chlorophenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 929366
n-[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-2-pyrimidinamine
CID 10237991
1-{4-[(3-chlorophenyl)amino-6-quinazolinyl}-3-(2-N,N-dimethylaminoethyl)triazene
CID 11326156
1-{4-[(3-chlorophenyl)amino-6-quinazolinyl}-3-{2-[N-(2-chloroethyl)-N-methylethylenamine]}triazene
CID 16719966
N2-(3-chlorophenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826932
5-chloro-N4-((S)-1-(8-chloro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)pyrimidine-2,4-diamine
CID 24944522
N-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222970
7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
CID 70682872
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 70684940
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
CID 70684941

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404114) is 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)n3)cnnc12.
What is the InChIKey of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is OOTWDKDLIQMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8/c1-16-4-3-5-18-20(15-27-31-23(16)18)29-22-8-9-26-24(30-22)28-17-6-7-21(19(25)14-17)33-12-10-32(2)11-13-33/h3-9,14-15H,10-13H2,1-2H3,(H2,26,28,29,30,31).
What are the key properties of 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 460.97 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).