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

C31H24F3N9O2 — CID 118596866

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

1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596866) has the molecular formula C31H24F3N9O2 and a molecular weight of 611.59 g/mol. Its IUPAC name is 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596866
• Molecular Formula: C31H24F3N9O2
• Molecular Weight: 611.59 g/mol
• Exact Mass: 611.20
• IUPAC Name: 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
• SMILES: CCNc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)c2n1
• InChI: InChI=1S/C31H24F3N9O2/c1-2-36-27-11-13-43-28(42-27)25(18-39-43)19-5-8-23(9-6-19)45-30-37-16-22(17-38-30)40-29(44)41-26-14-21(31(32,33)34)7-10-24(26)20-4-3-12-35-15-20/h3-18H,2H2,1H3,(H,36,42)(H2,40,41,44)
• InChIKey: XCFIRSFXNGIVSV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(ethylamino)pyrazolo[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-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596866) is 1-[2-[4-[5-(ethylamino)pyrazolo[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-(ethylamino)pyrazolo[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-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is CCNc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)c2n1.

What is the InChIKey of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

The InChIKey is XCFIRSFXNGIVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N9O2/c1-2-36-27-11-13-43-28(42-27)25(18-39-43)19-5-8-23(9-6-19)45-30-37-16-22(17-38-30)40-29(44)41-26-14-21(31(32,33)34)7-10-24(26)20-4-3-12-35-15-20/h3-18H,2H2,1H3,(H,36,42)(H2,40,41,44).

What are the key properties of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 611.59 g/mol, XLogP of 7.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).