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

C32H25F3N8O2 — CID 90371705

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccccc5)cn4)cc3)c2n1
InChIInChI=1S/C32H25F3N8O2/c1-42(2)28-14-15-43-29(41-28)26(19-38-43)21-8-11-24(12-9-21)45-31-36-17-23(18-37-31)39-30(44)40-27-16-22(32(33,34)35)10-13-25(27)20-6-4-3-5-7-20/h3-19H,1-2H3,(H2,39,40,44)
InChIKeyRVUFFNWGHSTTQU-UHFFFAOYSA-N
MW610.60 g/mol
LogP7.37
Rot. Bonds7

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

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 90371705) has the molecular formula C32H25F3N8O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
PubChem CID90371705
Molecular FormulaC32H25F3N8O2
Molecular Weight610.60 g/mol
Exact Mass610.21
IUPAC Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccccc5)cn4)cc3)c2n1
InChIInChI=1S/C32H25F3N8O2/c1-42(2)28-14-15-43-29(41-28)26(19-38-43)21-8-11-24(12-9-21)45-31-36-17-23(18-37-31)39-30(44)40-27-16-22(32(33,34)35)10-13-25(27)20-6-4-3-5-7-20/h3-19H,1-2H3,(H2,39,40,44)
InChIKeyRVUFFNWGHSTTQU-UHFFFAOYSA-N
XLogP7.37
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 57.37
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-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (CID 90371705) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea is CN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccccc5)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-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is RVUFFNWGHSTTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N8O2/c1-42(2)28-14-15-43-29(41-28)26(19-38-43)21-8-11-24(12-9-21)45-31-36-17-23(18-37-31)39-30(44)40-27-16-22(32(33,34)35)10-13-25(27)20-6-4-3-5-7-20/h3-19H,1-2H3,(H2,39,40,44).
What are the key properties of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 610.60 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-phenyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90371705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).