1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea

C82H75F3N22O7S3 — CID 87164332

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 87164332) has the molecular formula C82H75F3N22O7S3 and a molecular weight of 1633.84 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea
• PubChem CID: 87164332
• Molecular Formula: C82H75F3N22O7S3
• Molecular Weight: 1633.84 g/mol
• Exact Mass: 1632.53
• IUPAC Name: 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea
• SMILES: CN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)CC1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCC6)cc5s4)cc3F)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCOCC6)cc5s4)c(F)c3)ccn2)cn1
• InChI: InChI=1S/C28H27FN8O2S.C27H24FN7O3S.C27H24FN7O2S/c1-35-9-11-37(12-10-35)19-3-5-24-26(13-19)40-28(33-24)34-27(38)32-23-6-4-20(14-22(23)29)39-21-7-8-30-25(15-21)18-16-31-36(2)17-18;1-34-16-17(15-30-34)24-14-20(6-7-29-24)38-19-3-5-22(21(28)13-19)31-26(36)33-27-32-23-4-2-18(12-25(23)39-27)35-8-10-37-11-9-35;1-34-16-17(15-30-34)23-14-20(8-9-29-23)37-24-7-4-18(12-21(24)28)31-26(36)33-27-32-22-6-5-19(13-25(22)38-27)35-10-2-3-11-35/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38);2-7,12-16H,8-11H2,1H3,(H2,31,32,33,36);4-9,12-16H,2-3,10-11H2,1H3,(H2,31,32,33,36)
• InChIKey: OCGXKZNBOUYZAC-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 304.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.84
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea (CID 87164332) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea is CN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)CC1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCC6)cc5s4)cc3F)ccn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCOCC6)cc5s4)c(F)c3)ccn2)cn1.

What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?

The InChIKey is OCGXKZNBOUYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2S.C27H24FN7O3S.C27H24FN7O2S/c1-35-9-11-37(12-10-35)19-3-5-24-26(13-19)40-28(33-24)34-27(38)32-23-6-4-20(14-22(23)29)39-21-7-8-30-25(15-21)18-16-31-36(2)17-18;1-34-16-17(15-30-34)24-14-20(6-7-29-24)38-19-3-5-22(21(28)13-19)31-26(36)33-27-32-23-4-2-18(12-25(23)39-27)35-8-10-37-11-9-35;1-34-16-17(15-30-34)23-14-20(8-9-29-23)37-24-7-4-18(12-21(24)28)31-26(36)33-27-32-22-6-5-19(13-25(22)38-27)35-10-2-3-11-35/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38);2-7,12-16H,8-11H2,1H3,(H2,31,32,33,36);4-9,12-16H,2-3,10-11H2,1H3,(H2,31,32,33,36).

What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea?

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 1633.84 g/mol, XLogP of 17.19, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea;1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea;1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-pyrrolidin-1-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87164332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).