4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline

C26H28F3N7O — CID 142464190

IUPAC4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5ccnc6cc(OC(F)(F)F)ccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H28F3N7O/c1-33-10-12-35(13-11-33)18-5-8-34(9-6-18)19-15-31-25-23(16-32-36(25)17-19)21-4-7-30-24-14-20(2-3-22(21)24)37-26(27,28)29/h2-4,7,14-18H,5-6,8-13H2,1H3
InChIKeyCUXSNECBYIMXIF-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.06
Rot. Bonds4

About 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline

4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline (PubChem CID 142464190) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline.

Molecular Properties

Compound Name4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline
PubChem CID142464190
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5ccnc6cc(OC(F)(F)F)ccc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H28F3N7O/c1-33-10-12-35(13-11-33)18-5-8-34(9-6-18)19-15-31-25-23(16-32-36(25)17-19)21-4-7-30-24-14-20(2-3-22(21)24)37-26(27,28)29/h2-4,7,14-18H,5-6,8-13H2,1H3
InChIKeyCUXSNECBYIMXIF-UHFFFAOYSA-N
XLogP4.06
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline?
The IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline (CID 142464190) is 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline.
What is the SMILES notation for 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline?
The canonical SMILES for 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline is CN1CCN(C2CCN(c3cnc4c(-c5ccnc6cc(OC(F)(F)F)ccc56)cnn4c3)CC2)CC1.
What is the InChIKey of 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline?
The InChIKey is CUXSNECBYIMXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-33-10-12-35(13-11-33)18-5-8-34(9-6-18)19-15-31-25-23(16-32-36(25)17-19)21-4-7-30-24-14-20(2-3-22(21)24)37-26(27,28)29/h2-4,7,14-18H,5-6,8-13H2,1H3.
What are the key properties of 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline?
4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline has a molecular weight of 511.55 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethoxy)quinoline is sourced from PubChem (CID 142464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).