tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

C33H34FN9O3 — CID 59588116

IUPACtert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)OC(C)(C)C)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C33H34FN9O3/c1-33(2,3)46-32(44)42-15-13-41(14-16-42)27-18-23(17-24(34)19-27)28-11-12-35-31(39-28)38-25-6-8-26(9-7-25)43-21-37-30(40-43)22-5-10-29(45-4)36-20-22/h5-12,17-21H,13-16H2,1-4H3,(H,35,38,39)
InChIKeyRGQZDSRJIROYFN-UHFFFAOYSA-N
MW623.69 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 59588116) has the molecular formula C33H34FN9O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID59588116
Molecular FormulaC33H34FN9O3
Molecular Weight623.69 g/mol
Exact Mass623.28
IUPAC Nametert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)OC(C)(C)C)CC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C33H34FN9O3/c1-33(2,3)46-32(44)42-15-13-41(14-16-42)27-18-23(17-24(34)19-27)28-11-12-35-31(39-28)38-25-6-8-26(9-7-25)43-21-37-30(40-43)22-5-10-29(45-4)36-20-22/h5-12,17-21H,13-16H2,1-4H3,(H,35,38,39)
InChIKeyRGQZDSRJIROYFN-UHFFFAOYSA-N
XLogP5.73
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.69
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (CID 59588116) is tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCN(C(=O)OC(C)(C)C)CC6)c5)n4)cc3)n2)cn1.
What is the InChIKey of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is RGQZDSRJIROYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O3/c1-33(2,3)46-32(44)42-15-13-41(14-16-42)27-18-23(17-24(34)19-27)28-11-12-35-31(39-28)38-25-6-8-26(9-7-25)43-21-37-30(40-43)22-5-10-29(45-4)36-20-22/h5-12,17-21H,13-16H2,1-4H3,(H,35,38,39).
What are the key properties of tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 623.69 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-5-[2-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59588116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).