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

C30H25F3N10O2 — CID 77461005

IUPAC1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccnn5C)cn4)cc3)c2n1
InChIInChI=1S/C30H25F3N10O2/c1-41(2)26-11-13-43-27(40-26)23(17-37-43)18-4-7-21(8-5-18)45-29-34-15-20(16-35-29)38-28(44)39-24-14-19(30(31,32)33)6-9-22(24)25-10-12-36-42(25)3/h4-17H,1-3H3,(H2,38,39,44)
InChIKeyLNFIETYHIQQVEV-UHFFFAOYSA-N
MW614.59 g/mol
LogP6.11
Rot. Bonds7

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

1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 77461005) has the molecular formula C30H25F3N10O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID77461005
Molecular FormulaC30H25F3N10O2
Molecular Weight614.59 g/mol
Exact Mass614.21
IUPAC Name1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccnn5C)cn4)cc3)c2n1
InChIInChI=1S/C30H25F3N10O2/c1-41(2)26-11-13-43-27(40-26)23(17-37-43)18-4-7-21(8-5-18)45-29-34-15-20(16-35-29)38-28(44)39-24-14-19(30(31,32)33)6-9-22(24)25-10-12-36-42(25)3/h4-17H,1-3H3,(H2,38,39,44)
InChIKeyLNFIETYHIQQVEV-UHFFFAOYSA-N
XLogP6.11
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 56.11
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-[2-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (CID 77461005) is 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-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-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is CN(C)c1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5ccnn5C)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-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LNFIETYHIQQVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N10O2/c1-41(2)26-11-13-43-27(40-26)23(17-37-43)18-4-7-21(8-5-18)45-29-34-15-20(16-35-29)38-28(44)39-24-14-19(30(31,32)33)6-9-22(24)25-10-12-36-42(25)3/h4-17H,1-3H3,(H2,38,39,44).
What are the key properties of 1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 614.59 g/mol, XLogP of 6.11, 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-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 77461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).