tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

C28H32F3N9O4 — CID 135267946

IUPACtert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H32F3N9O4/c1-6-21(41)34-17-8-7-9-18(14-17)35-22-19(28(29,30)31)15-32-24(37-22)36-20-16-33-25(38-23(20)43-5)39-10-12-40(13-11-39)26(42)44-27(2,3)4/h6-9,14-16H,1,10-13H2,2-5H3,(H,34,41)(H2,32,35,36,37)
InChIKeyUHNROPGFDUHLIR-UHFFFAOYSA-N
MW615.62 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 135267946) has the molecular formula C28H32F3N9O4 and a molecular weight of 615.62 g/mol. Its IUPAC name is tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID135267946
Molecular FormulaC28H32F3N9O4
Molecular Weight615.62 g/mol
Exact Mass615.25
IUPAC Nametert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H32F3N9O4/c1-6-21(41)34-17-8-7-9-18(14-17)35-22-19(28(29,30)31)15-32-24(37-22)36-20-16-33-25(38-23(20)43-5)39-10-12-40(13-11-39)26(42)44-27(2,3)4/h6-9,14-16H,1,10-13H2,2-5H3,(H,34,41)(H2,32,35,36,37)
InChIKeyUHNROPGFDUHLIR-UHFFFAOYSA-N
XLogP4.96
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate (CID 135267946) is tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UHNROPGFDUHLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O4/c1-6-21(41)34-17-8-7-9-18(14-17)35-22-19(28(29,30)31)15-32-24(37-22)36-20-16-33-25(38-23(20)43-5)39-10-12-40(13-11-39)26(42)44-27(2,3)4/h6-9,14-16H,1,10-13H2,2-5H3,(H,34,41)(H2,32,35,36,37).
What are the key properties of tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 615.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methoxy-5-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135267946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).