1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

C33H26F3N9O2 — CID 90371672

IUPAC1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-7-10-26(22-4-3-13-37-17-22)27(16-23)42-31(46)41-24-18-39-32(40-19-24)47-25-8-5-21(6-9-25)28-20-38-29-11-12-30(43-45(28)29)44-14-1-2-15-44/h3-13,16-20H,1-2,14-15H2,(H2,41,42,46)
InChIKeyQDXWJWZPQWDLKR-UHFFFAOYSA-N
MW637.63 g/mol
LogP7.30
Rot. Bonds7

About 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 90371672) has the molecular formula C33H26F3N9O2 and a molecular weight of 637.63 g/mol. Its IUPAC name is 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
PubChem CID90371672
Molecular FormulaC33H26F3N9O2
Molecular Weight637.63 g/mol
Exact Mass637.22
IUPAC Name1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-7-10-26(22-4-3-13-37-17-22)27(16-23)42-31(46)41-24-18-39-32(40-19-24)47-25-8-5-21(6-9-25)28-20-38-29-11-12-30(43-45(28)29)44-14-1-2-15-44/h3-13,16-20H,1-2,14-15H2,(H2,41,42,46)
InChIKeyQDXWJWZPQWDLKR-UHFFFAOYSA-N
XLogP7.30
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (CID 90371672) is 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is QDXWJWZPQWDLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N9O2/c34-33(35,36)23-7-10-26(22-4-3-13-37-17-22)27(16-23)42-31(46)41-24-18-39-32(40-19-24)47-25-8-5-21(6-9-25)28-20-38-29-11-12-30(43-45(28)29)44-14-1-2-15-44/h3-13,16-20H,1-2,14-15H2,(H2,41,42,46).
What are the key properties of 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 637.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 90371672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).