3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

C21H22F3N9 — CID 139359755

IUPAC3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1
InChIInChI=1S/C21H22F3N9/c1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31)
InChIKeyNGEJGFCJFAVDGE-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.08
Rot. Bonds3

About 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139359755) has the molecular formula C21H22F3N9 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139359755
Molecular FormulaC21H22F3N9
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1
InChIInChI=1S/C21H22F3N9/c1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31)
InChIKeyNGEJGFCJFAVDGE-UHFFFAOYSA-N
XLogP3.08
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139359755) is 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is Cc1n[nH]c(C)c1C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.
What is the InChIKey of 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is NGEJGFCJFAVDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9/c1-11-8-32(9-14(28-11)19-12(2)30-31-13(19)3)17-4-5-25-20(29-17)15-6-27-18-7-26-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 457.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139359755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).