4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C24H24ClN7 — CID 10456191

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C24H24ClN7/c1-31-12-14-32(15-13-31)20-8-6-19(7-9-20)28-24-26-11-10-22(29-24)21-16-27-30-23(21)17-2-4-18(25)5-3-17/h2-11,16H,12-15H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyGICWHMKTHBWAGE-UHFFFAOYSA-N
MW445.96 g/mol
LogP4.68
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 10456191) has the molecular formula C24H24ClN7 and a molecular weight of 445.96 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID10456191
Molecular FormulaC24H24ClN7
Molecular Weight445.96 g/mol
Exact Mass445.18
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C24H24ClN7/c1-31-12-14-32(15-13-31)20-8-6-19(7-9-20)28-24-26-11-10-22(29-24)21-16-27-30-23(21)17-2-4-18(25)5-3-17/h2-11,16H,12-15H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyGICWHMKTHBWAGE-UHFFFAOYSA-N
XLogP4.68
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
CID 68568004
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
[3-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
CID 87501626
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 10456191) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is GICWHMKTHBWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7/c1-31-12-14-32(15-13-31)20-8-6-19(7-9-20)28-24-26-11-10-22(29-24)21-16-27-30-23(21)17-2-4-18(25)5-3-17/h2-11,16H,12-15H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 445.96 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10456191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).