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

C29H19F3N8O2 — CID 118596493

IUPAC1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4cccnc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C29H19F3N8O2/c30-29(31,32)20-6-9-23(19-3-1-10-33-14-19)25(13-20)39-27(41)38-21-15-35-28(36-16-21)42-22-7-4-18(5-8-22)24-17-37-40-12-2-11-34-26(24)40/h1-17H,(H2,38,39,41)
InChIKeyLKVPVSYJCGEWCU-UHFFFAOYSA-N
MW568.52 g/mol
LogP6.70
Rot. Bonds6

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

1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596493) has the molecular formula C29H19F3N8O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID118596493
Molecular FormulaC29H19F3N8O2
Molecular Weight568.52 g/mol
Exact Mass568.16
IUPAC Name1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4cccnc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C29H19F3N8O2/c30-29(31,32)20-6-9-23(19-3-1-10-33-14-19)25(13-20)39-27(41)38-21-15-35-28(36-16-21)42-22-7-4-18(5-8-22)24-17-37-40-12-2-11-34-26(24)40/h1-17H,(H2,38,39,41)
InChIKeyLKVPVSYJCGEWCU-UHFFFAOYSA-N
XLogP6.70
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596493) is 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnn4cccnc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LKVPVSYJCGEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N8O2/c30-29(31,32)20-6-9-23(19-3-1-10-33-14-19)25(13-20)39-27(41)38-21-15-35-28(36-16-21)42-22-7-4-18(5-8-22)24-17-37-40-12-2-11-34-26(24)40/h1-17H,(H2,38,39,41).
What are the key properties of 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 568.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).