3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one

C23H24F3N7O — CID 67432148

IUPAC3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
SMILESCN1CCN(c2ccc(NC3=NC45N=CC=C(C(F)(F)F)C=C4CC(=O)CC5=CN3)cn2)CC1
InChIInChI=1S/C23H24F3N7O/c1-32-6-8-33(9-7-32)20-3-2-18(14-27-20)30-21-28-13-17-12-19(34)11-16-10-15(23(24,25)26)4-5-29-22(16,17)31-21/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,28,30,31)
InChIKeyGPVJGOUZIDREPC-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.65
Rot. Bonds2

About 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one

3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one (PubChem CID 67432148) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one.

Molecular Properties

Compound Name3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
PubChem CID67432148
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one
SMILESCN1CCN(c2ccc(NC3=NC45N=CC=C(C(F)(F)F)C=C4CC(=O)CC5=CN3)cn2)CC1
InChIInChI=1S/C23H24F3N7O/c1-32-6-8-33(9-7-32)20-3-2-18(14-27-20)30-21-28-13-17-12-19(34)11-16-10-15(23(24,25)26)4-5-29-22(16,17)31-21/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,28,30,31)
InChIKeyGPVJGOUZIDREPC-UHFFFAOYSA-N
XLogP2.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The IUPAC name of 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one (CID 67432148) is 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one.
What is the SMILES notation for 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The canonical SMILES for 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one is CN1CCN(c2ccc(NC3=NC45N=CC=C(C(F)(F)F)C=C4CC(=O)CC5=CN3)cn2)CC1.
What is the InChIKey of 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
The InChIKey is GPVJGOUZIDREPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-32-6-8-33(9-7-32)20-3-2-18(14-27-20)30-21-28-13-17-12-19(34)11-16-10-15(23(24,25)26)4-5-29-22(16,17)31-21/h2-5,10,13-14H,6-9,11-12H2,1H3,(H2,28,30,31).
What are the key properties of 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one?
3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one has a molecular weight of 471.49 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-12-(trifluoromethyl)-2,4,15-triazatricyclo[8.5.0.01,6]pentadeca-2,5,10,12,14-pentaen-8-one is sourced from PubChem (CID 67432148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).