1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea

C28H27FN8O4S — CID 69294341

IUPAC1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C28H27FN8O4S/c1-28(2,3)37-15-24(26(35-37)17-5-7-22-18(11-17)14-30-16-32-22)34-27(38)33-23-8-6-19(12-21(23)29)41-20-9-10-31-25(13-20)36-42(4,39)40/h5-16H,1-4H3,(H,31,36)(H2,33,34,38)
InChIKeyDAIGUVNUKUCITQ-UHFFFAOYSA-N
MW590.64 g/mol
LogP5.59
Rot. Bonds7

About 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294341) has the molecular formula C28H27FN8O4S and a molecular weight of 590.64 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69294341
Molecular FormulaC28H27FN8O4S
Molecular Weight590.64 g/mol
Exact Mass590.19
IUPAC Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C28H27FN8O4S/c1-28(2,3)37-15-24(26(35-37)17-5-7-22-18(11-17)14-30-16-32-22)34-27(38)33-23-8-6-19(12-21(23)29)41-20-9-10-31-25(13-20)36-42(4,39)40/h5-16H,1-4H3,(H,31,36)(H2,33,34,38)
InChIKeyDAIGUVNUKUCITQ-UHFFFAOYSA-N
XLogP5.59
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea (CID 69294341) is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(NS(C)(=O)=O)c3)cc2F)c(-c2ccc3ncncc3c2)n1.
What is the InChIKey of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is DAIGUVNUKUCITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O4S/c1-28(2,3)37-15-24(26(35-37)17-5-7-22-18(11-17)14-30-16-32-22)34-27(38)33-23-8-6-19(12-21(23)29)41-20-9-10-31-25(13-20)36-42(4,39)40/h5-16H,1-4H3,(H,31,36)(H2,33,34,38).
What are the key properties of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 590.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).