4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine

C26H27FN10 — CID 118032878

IUPAC4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine
SMILESCn1cc(-c2cc3ncnc(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)n3n2)cn1
InChIInChI=1S/C26H27FN10/c1-26(2,19-4-6-21(27)7-5-19)20-14-28-24(29-15-20)35-8-10-36(11-9-35)25-31-17-30-23-12-22(33-37(23)25)18-13-32-34(3)16-18/h4-7,12-17H,8-11H2,1-3H3
InChIKeyWHQVGQXKIZXARJ-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine

4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine (PubChem CID 118032878) has the molecular formula C26H27FN10 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine
PubChem CID118032878
Molecular FormulaC26H27FN10
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine
SMILESCn1cc(-c2cc3ncnc(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)n3n2)cn1
InChIInChI=1S/C26H27FN10/c1-26(2,19-4-6-21(27)7-5-19)20-14-28-24(29-15-20)35-8-10-36(11-9-35)25-31-17-30-23-12-22(33-37(23)25)18-13-32-34(3)16-18/h4-7,12-17H,8-11H2,1-3H3
InChIKeyWHQVGQXKIZXARJ-UHFFFAOYSA-N
XLogP3.11
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine (CID 118032878) is 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine is Cn1cc(-c2cc3ncnc(N4CCN(c5ncc(C(C)(C)c6ccc(F)cc6)cn5)CC4)n3n2)cn1.
What is the InChIKey of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is WHQVGQXKIZXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN10/c1-26(2,19-4-6-21(27)7-5-19)20-14-28-24(29-15-20)35-8-10-36(11-9-35)25-31-17-30-23-12-22(33-37(23)25)18-13-32-34(3)16-18/h4-7,12-17H,8-11H2,1-3H3.
What are the key properties of 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine?
4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 498.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 118032878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).