1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea

C26H23FN8O4S — CID 118596646

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(C)(=O)=O)cn4)cc3)c2n1
InChIInChI=1S/C26H23FN8O4S/c1-34(2)23-10-11-35-24(33-23)20(15-30-35)16-4-7-19(8-5-16)39-26-28-13-18(14-29-26)31-25(36)32-21-12-17(27)6-9-22(21)40(3,37)38/h4-15H,1-3H3,(H2,31,32,36)
InChIKeyNYZYPOCTQOIYBC-UHFFFAOYSA-N
MW562.59 g/mol
LogP4.23
Rot. Bonds7

About 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea (PubChem CID 118596646) has the molecular formula C26H23FN8O4S and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
PubChem CID118596646
Molecular FormulaC26H23FN8O4S
Molecular Weight562.59 g/mol
Exact Mass562.15
IUPAC Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(C)(=O)=O)cn4)cc3)c2n1
InChIInChI=1S/C26H23FN8O4S/c1-34(2)23-10-11-35-24(33-23)20(15-30-35)16-4-7-19(8-5-16)39-26-28-13-18(14-29-26)31-25(36)32-21-12-17(27)6-9-22(21)40(3,37)38/h4-15H,1-3H3,(H2,31,32,36)
InChIKeyNYZYPOCTQOIYBC-UHFFFAOYSA-N
XLogP4.23
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea?
The IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea (CID 118596646) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea is CN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5S(C)(=O)=O)cn4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea?
The InChIKey is NYZYPOCTQOIYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O4S/c1-34(2)23-10-11-35-24(33-23)20(15-30-35)16-4-7-19(8-5-16)39-26-28-13-18(14-29-26)31-25(36)32-21-12-17(27)6-9-22(21)40(3,37)38/h4-15H,1-3H3,(H2,31,32,36).
What are the key properties of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea has a molecular weight of 562.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea is sourced from PubChem (CID 118596646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).