1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

C29H35F3N8O3 — CID 118105720

IUPAC1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1
InChIInChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)
InChIKeyLXXBOUQELXUZNA-UHFFFAOYSA-N
MW600.65 g/mol
LogP4.08
Rot. Bonds8

About 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 118105720) has the molecular formula C29H35F3N8O3 and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID118105720
Molecular FormulaC29H35F3N8O3
Molecular Weight600.65 g/mol
Exact Mass600.28
IUPAC Name1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1
InChIInChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)
InChIKeyLXXBOUQELXUZNA-UHFFFAOYSA-N
XLogP4.08
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 118105720) is 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1.
What is the InChIKey of 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is LXXBOUQELXUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37).
What are the key properties of 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 600.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118105720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).