[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

C27H25F3N6O3 — CID 3055245

IUPAC[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)nc(OC)n1
InChIInChI=1S/C27H25F3N6O3/c1-38-24-16-23(33-26(34-24)39-2)35-11-13-36(14-12-35)25(37)17-3-6-19(7-4-17)32-21-9-10-31-22-15-18(27(28,29)30)5-8-20(21)22/h3-10,15-16H,11-14H2,1-2H3,(H,31,32)
InChIKeyJSACXAZQIWVVMU-UHFFFAOYSA-N
MW538.53 g/mol
LogP4.77
Rot. Bonds6

About [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (PubChem CID 3055245) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
PubChem CID3055245
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)nc(OC)n1
InChIInChI=1S/C27H25F3N6O3/c1-38-24-16-23(33-26(34-24)39-2)35-11-13-36(14-12-35)25(37)17-3-6-19(7-4-17)32-21-9-10-31-22-15-18(27(28,29)30)5-8-20(21)22/h3-10,15-16H,11-14H2,1-2H3,(H,31,32)
InChIKeyJSACXAZQIWVVMU-UHFFFAOYSA-N
XLogP4.77
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The IUPAC name of [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (CID 3055245) is [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The canonical SMILES for [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is COc1cc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)nc(OC)n1.
What is the InChIKey of [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The InChIKey is JSACXAZQIWVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-38-24-16-23(33-26(34-24)39-2)35-11-13-36(14-12-35)25(37)17-3-6-19(7-4-17)32-21-9-10-31-22-15-18(27(28,29)30)5-8-20(21)22/h3-10,15-16H,11-14H2,1-2H3,(H,31,32).
What are the key properties of [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone has a molecular weight of 538.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 3055245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).