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

C26H28ClN7 — CID 10457588

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28ClN7/c1-2-33-13-15-34(16-14-33)18-19-3-9-22(10-4-19)30-26-28-12-11-24(31-26)23-17-29-32-25(23)20-5-7-21(27)8-6-20/h3-12,17H,2,13-16,18H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKMDHFSUOPFQAHJ-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.07
Rot. Bonds7

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

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 10457588) has the molecular formula C26H28ClN7 and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID10457588
Molecular FormulaC26H28ClN7
Molecular Weight474.01 g/mol
Exact Mass473.21
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3nccc(-c4cn[nH]c4-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28ClN7/c1-2-33-13-15-34(16-14-33)18-19-3-9-22(10-4-19)30-26-28-12-11-24(31-26)23-17-29-32-25(23)20-5-7-21(27)8-6-20/h3-12,17H,2,13-16,18H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKMDHFSUOPFQAHJ-UHFFFAOYSA-N
XLogP5.07
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 10457588) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is CCN1CCN(Cc2ccc(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-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is KMDHFSUOPFQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7/c1-2-33-13-15-34(16-14-33)18-19-3-9-22(10-4-19)30-26-28-12-11-24(31-26)23-17-29-32-25(23)20-5-7-21(27)8-6-20/h3-12,17H,2,13-16,18H2,1H3,(H,29,32)(H,28,30,31).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 474.01 g/mol, XLogP of 5.07, 7 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-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10457588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).