4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine

C25H27N7 — CID 141081137

IUPAC4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(CN4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H27N7/c1-18-2-6-20(7-3-18)24-22(16-28-31-24)23-10-11-27-25(30-23)29-21-8-4-19(5-9-21)17-32-14-12-26-13-15-32/h2-11,16,26H,12-15,17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyJPXMYNIVVIIETK-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.99
Rot. Bonds6

About 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine

4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 141081137) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
PubChem CID141081137
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESCc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(CN4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C25H27N7/c1-18-2-6-20(7-3-18)24-22(16-28-31-24)23-10-11-27-25(30-23)29-21-8-4-19(5-9-21)17-32-14-12-26-13-15-32/h2-11,16,26H,12-15,17H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyJPXMYNIVVIIETK-UHFFFAOYSA-N
XLogP3.99
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine (CID 141081137) is 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine is Cc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(CN4CCNCC4)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is JPXMYNIVVIIETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7/c1-18-2-6-20(7-3-18)24-22(16-28-31-24)23-10-11-27-25(30-23)29-21-8-4-19(5-9-21)17-32-14-12-26-13-15-32/h2-11,16,26H,12-15,17H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine?
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 425.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141081137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).