1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

C30H21F3N8O2 — CID 118596826

IUPAC1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)c2n1
InChIInChI=1S/C30H21F3N8O2/c1-18-10-12-41-27(38-18)25(17-37-41)19-4-7-23(8-5-19)43-29-35-15-22(16-36-29)39-28(42)40-26-13-21(30(31,32)33)6-9-24(26)20-3-2-11-34-14-20/h2-17H,1H3,(H2,39,40,42)
InChIKeyUXDGMCASMFEGAK-UHFFFAOYSA-N
MW582.55 g/mol
LogP7.01
Rot. Bonds6

About 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596826) has the molecular formula C30H21F3N8O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID118596826
Molecular FormulaC30H21F3N8O2
Molecular Weight582.55 g/mol
Exact Mass582.17
IUPAC Name1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESCc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)c2n1
InChIInChI=1S/C30H21F3N8O2/c1-18-10-12-41-27(38-18)25(17-37-41)19-4-7-23(8-5-19)43-29-35-15-22(16-36-29)39-28(42)40-26-13-21(30(31,32)33)6-9-24(26)20-3-2-11-34-14-20/h2-17H,1H3,(H2,39,40,42)
InChIKeyUXDGMCASMFEGAK-UHFFFAOYSA-N
XLogP7.01
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596826) is 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is Cc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is UXDGMCASMFEGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N8O2/c1-18-10-12-41-27(38-18)25(17-37-41)19-4-7-23(8-5-19)43-29-35-15-22(16-36-29)39-28(42)40-26-13-21(30(31,32)33)6-9-24(26)20-3-2-11-34-14-20/h2-17H,1H3,(H2,39,40,42).
What are the key properties of 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 582.55 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).