tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline

C81H71ClF3N23O10 — CID 159115574

About tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline

tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline (PubChem CID 159115574) has the molecular formula C81H71ClF3N23O10 and a molecular weight of 1619.06 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline
• PubChem CID: 159115574
• Molecular Formula: C81H71ClF3N23O10
• Molecular Weight: 1619.06 g/mol
• Exact Mass: 1617.54
• IUPAC Name: tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline
• SMILES: CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1.CN(C)/C=C/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H15ClF3N7O2.C21H20N6O3.C20H24N4O4.C16H12N6O/c25-18-5-4-15(11-17(18)24(26,27)28)34-23(36)33-14-2-1-3-16(10-14)37-22-12-19(30-13-31-22)20-6-8-29-21-7-9-32-35(20)21;1-21(2,3)30-20(28)26-14-5-4-6-15(11-14)29-19-12-16(23-13-24-19)17-7-9-22-18-8-10-25-27(17)18;1-20(2,3)28-19(26)23-14-7-6-8-15(11-14)27-18-12-16(21-13-22-18)17(25)9-10-24(4)5;17-11-2-1-3-12(8-11)23-16-9-13(19-10-20-16)14-4-6-18-15-5-7-21-22(14)15/h1-13H,(H2,33,34,36);4-13H,1-3H3,(H,26,28);6-13H,1-5H3,(H,23,26);1-10H,17H2/b;;10-9+
• InChIKey: KFAOESRTDNZBKD-NRXCWOKISA-N
• XLogP: 17.06
• TPSA: 394.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.06
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline?

The IUPAC name of tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline (CID 159115574) is tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline.

What is the SMILES notation for tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline?

The canonical SMILES for tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline is CC(C)(C)OC(=O)Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1.CN(C)/C=C/C(=O)c1cc(Oc2cccc(NC(=O)OC(C)(C)C)c2)ncn1.Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1.O=C(Nc1cccc(Oc2cc(-c3ccnc4ccnn34)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline?

The InChIKey is KFAOESRTDNZBKD-NRXCWOKISA-N. The full InChI is InChI=1S/C24H15ClF3N7O2.C21H20N6O3.C20H24N4O4.C16H12N6O/c25-18-5-4-15(11-17(18)24(26,27)28)34-23(36)33-14-2-1-3-16(10-14)37-22-12-19(30-13-31-22)20-6-8-29-21-7-9-32-35(20)21;1-21(2,3)30-20(28)26-14-5-4-6-15(11-14)29-19-12-16(23-13-24-19)17-7-9-22-18-8-10-25-27(17)18;1-20(2,3)28-19(26)23-14-7-6-8-15(11-14)27-18-12-16(21-13-22-18)17(25)9-10-24(4)5;17-11-2-1-3-12(8-11)23-16-9-13(19-10-20-16)14-4-6-18-15-5-7-21-22(14)15/h1-13H,(H2,33,34,36);4-13H,1-3H3,(H,26,28);6-13H,1-5H3,(H,23,26);1-10H,17H2/b;;10-9+;.

What are the key properties of tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline?

tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline has a molecular weight of 1619.06 g/mol, XLogP of 17.06, 18 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[(E)-3-(dimethylamino)prop-2-enoyl]pyrimidin-4-yl]oxyphenyl]carbamate;tert-butyl N-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]carbamate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyphenyl]urea;3-(6-pyrazolo[1,5-a]pyrimidin-7-ylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 159115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).