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

C28H27FN8O2S — CID 87127709

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea
SMILESCN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)CC1
InChIInChI=1S/C28H27FN8O2S/c1-35-9-11-37(12-10-35)20-4-5-23-26(14-20)40-28(33-23)34-27(38)32-19-3-6-25(22(29)13-19)39-21-7-8-30-24(15-21)18-16-31-36(2)17-18/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38)
InChIKeyWINWIEZSUPFGKF-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.42
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 87127709) has the molecular formula C28H27FN8O2S and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID87127709
Molecular FormulaC28H27FN8O2S
Molecular Weight558.64 g/mol
Exact Mass558.20
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea
SMILESCN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)CC1
InChIInChI=1S/C28H27FN8O2S/c1-35-9-11-37(12-10-35)20-4-5-23-26(14-20)40-28(33-23)34-27(38)32-19-3-6-25(22(29)13-19)39-21-7-8-30-24(15-21)18-16-31-36(2)17-18/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38)
InChIKeyWINWIEZSUPFGKF-UHFFFAOYSA-N
XLogP5.42
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea (CID 87127709) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea is CN1CCN(c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is WINWIEZSUPFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2S/c1-35-9-11-37(12-10-35)20-4-5-23-26(14-20)40-28(33-23)34-27(38)32-19-3-6-25(22(29)13-19)39-21-7-8-30-24(15-21)18-16-31-36(2)17-18/h3-8,13-17H,9-12H2,1-2H3,(H2,32,33,34,38).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 558.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylpiperazin-1-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87127709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).