5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C20H22F3N7 — CID 68954806

IUPAC5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)ncc2N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H22F3N7/c1-13-11-17(28-27-13)25-19-16(30-9-7-29(2)8-10-30)12-24-18(26-19)14-3-5-15(6-4-14)20(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPJDFCERPSIMKNA-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.69
Rot. Bonds4

About 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 68954806) has the molecular formula C20H22F3N7 and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID68954806
Molecular FormulaC20H22F3N7
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Name5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)ncc2N2CCN(C)CC2)n[nH]1
InChIInChI=1S/C20H22F3N7/c1-13-11-17(28-27-13)25-19-16(30-9-7-29(2)8-10-30)12-24-18(26-19)14-3-5-15(6-4-14)20(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyPJDFCERPSIMKNA-UHFFFAOYSA-N
XLogP3.69
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 68954806) is 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1cc(Nc2nc(-c3ccc(C(F)(F)F)cc3)ncc2N2CCN(C)CC2)n[nH]1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is PJDFCERPSIMKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7/c1-13-11-17(28-27-13)25-19-16(30-9-7-29(2)8-10-30)12-24-18(26-19)14-3-5-15(6-4-14)20(21,22)23/h3-6,11-12H,7-10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 417.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 68954806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).