4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

C26H28ClN7 — CID 10435014

IUPAC4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4cn(C)nc4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28ClN7/c1-32-13-15-34(16-14-32)17-19-3-9-22(10-4-19)29-26-28-12-11-24(30-26)23-18-33(2)31-25(23)20-5-7-21(27)8-6-20/h3-12,18H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyKWZYBFLQGZZOBB-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.69
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 10435014) has the molecular formula C26H28ClN7 and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID10435014
Molecular FormulaC26H28ClN7
Molecular Weight474.01 g/mol
Exact Mass473.21
IUPAC Name4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4cn(C)nc4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28ClN7/c1-32-13-15-34(16-14-32)17-19-3-9-22(10-4-19)29-26-28-12-11-24(30-26)23-18-33(2)31-25(23)20-5-7-21(27)8-6-20/h3-12,18H,13-17H2,1-2H3,(H,28,29,30)
InChIKeyKWZYBFLQGZZOBB-UHFFFAOYSA-N
XLogP4.69
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
N-(3,4-dichlorophenyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 66503169
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
CID 142210116
N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 56643500
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 90465127

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 10435014) is 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is CN1CCN(Cc2ccc(Nc3nccc(-c4cn(C)nc4-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is KWZYBFLQGZZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7/c1-32-13-15-34(16-14-32)17-19-3-9-22(10-4-19)29-26-28-12-11-24(30-26)23-18-33(2)31-25(23)20-5-7-21(27)8-6-20/h3-12,18H,13-17H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 474.01 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10435014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).