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

C29H19F3N8O3 — CID 138805956

IUPAC1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(O)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C29H19F3N8O3/c30-29(31,32)19-5-8-22(18-2-1-10-33-13-18)24(12-19)38-27(42)37-20-14-34-28(35-15-20)43-21-6-3-17(4-7-21)23-16-36-40-11-9-25(41)39-26(23)40/h1-16H,(H,39,41)(H2,37,38,42)
InChIKeySQTPYADXAQMJQJ-UHFFFAOYSA-N
MW584.52 g/mol
LogP6.41
Rot. Bonds6

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

1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 138805956) has the molecular formula C29H19F3N8O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-[2-[4-(5-hydroxypyrazolo[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-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID138805956
Molecular FormulaC29H19F3N8O3
Molecular Weight584.52 g/mol
Exact Mass584.15
IUPAC Name1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccc(O)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C29H19F3N8O3/c30-29(31,32)19-5-8-22(18-2-1-10-33-13-18)24(12-19)38-27(42)37-20-14-34-28(35-15-20)43-21-6-3-17(4-7-21)23-16-36-40-11-9-25(41)39-26(23)40/h1-16H,(H,39,41)(H2,37,38,42)
InChIKeySQTPYADXAQMJQJ-UHFFFAOYSA-N
XLogP6.41
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-hydroxypyrazolo[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-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 138805956) is 1-[2-[4-(5-hydroxypyrazolo[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-hydroxypyrazolo[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-hydroxypyrazolo[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(O)nc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SQTPYADXAQMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N8O3/c30-29(31,32)19-5-8-22(18-2-1-10-33-13-18)24(12-19)38-27(42)37-20-14-34-28(35-15-20)43-21-6-3-17(4-7-21)23-16-36-40-11-9-25(41)39-26(23)40/h1-16H,(H,39,41)(H2,37,38,42).
What are the key properties of 1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 584.52 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 138805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).