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

C32H24F3N9O2 — CID 118596867

IUPAC1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C32H24F3N9O2/c33-32(34,35)22-6-9-25(21-3-1-11-36-16-21)27(15-22)41-30(45)40-23-17-37-31(38-18-23)46-24-7-4-20(5-8-24)26-19-39-44-14-10-28(42-29(26)44)43-12-2-13-43/h1,3-11,14-19H,2,12-13H2,(H2,40,41,45)
InChIKeyWVDZWVCECWNBOP-UHFFFAOYSA-N
MW623.60 g/mol
LogP6.91
Rot. Bonds7

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

1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596867) has the molecular formula C32H24F3N9O2 and a molecular weight of 623.60 g/mol. Its IUPAC name is 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[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-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID118596867
Molecular FormulaC32H24F3N9O2
Molecular Weight623.60 g/mol
Exact Mass623.20
IUPAC Name1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C32H24F3N9O2/c33-32(34,35)22-6-9-25(21-3-1-11-36-16-21)27(15-22)41-30(45)40-23-17-37-31(38-18-23)46-24-7-4-20(5-8-24)26-19-39-44-14-10-28(42-29(26)44)43-12-2-13-43/h1,3-11,14-19H,2,12-13H2,(H2,40,41,45)
InChIKeyWVDZWVCECWNBOP-UHFFFAOYSA-N
XLogP6.91
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(azetidin-1-yl)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-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596867) is 1-[2-[4-[5-(azetidin-1-yl)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-(azetidin-1-yl)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-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(N5CCC5)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WVDZWVCECWNBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N9O2/c33-32(34,35)22-6-9-25(21-3-1-11-36-16-21)27(15-22)41-30(45)40-23-17-37-31(38-18-23)46-24-7-4-20(5-8-24)26-19-39-44-14-10-28(42-29(26)44)43-12-2-13-43/h1,3-11,14-19H,2,12-13H2,(H2,40,41,45).
What are the key properties of 1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(azetidin-1-yl)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 623.60 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(azetidin-1-yl)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 118596867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).