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

C26H28F3N7 — CID 142464312

IUPAC4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5ccnc6ccc(C(F)(F)F)cc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H28F3N7/c1-33-10-12-35(13-11-33)19-5-8-34(9-6-19)20-15-31-25-23(16-32-36(25)17-20)21-4-7-30-24-3-2-18(14-22(21)24)26(27,28)29/h2-4,7,14-17,19H,5-6,8-13H2,1H3
InChIKeyNQJLUSBTZWBQSQ-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.18
Rot. Bonds3

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

4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline (PubChem CID 142464312) has the molecular formula C26H28F3N7 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline
PubChem CID142464312
Molecular FormulaC26H28F3N7
Molecular Weight495.55 g/mol
Exact Mass495.24
IUPAC Name4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline
SMILESCN1CCN(C2CCN(c3cnc4c(-c5ccnc6ccc(C(F)(F)F)cc56)cnn4c3)CC2)CC1
InChIInChI=1S/C26H28F3N7/c1-33-10-12-35(13-11-33)19-5-8-34(9-6-19)20-15-31-25-23(16-32-36(25)17-20)21-4-7-30-24-3-2-18(14-22(21)24)26(27,28)29/h2-4,7,14-17,19H,5-6,8-13H2,1H3
InChIKeyNQJLUSBTZWBQSQ-UHFFFAOYSA-N
XLogP4.18
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-6-(trifluoromethyl)quinoline?
The IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline (CID 142464312) is 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline is CN1CCN(C2CCN(c3cnc4c(-c5ccnc6ccc(C(F)(F)F)cc56)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]-6-(trifluoromethyl)quinoline?
The InChIKey is NQJLUSBTZWBQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7/c1-33-10-12-35(13-11-33)19-5-8-34(9-6-19)20-15-31-25-23(16-32-36(25)17-20)21-4-7-30-24-3-2-18(14-22(21)24)26(27,28)29/h2-4,7,14-17,19H,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]-6-(trifluoromethyl)quinoline?
4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline has a molecular weight of 495.55 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 142464312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).