1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C31H28FN9O2 — CID 69295241

IUPAC1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5ncncc5c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C31H28FN9O2/c1-31(2,3)41-17-28(29(39-41)19-5-7-25-20(11-19)14-33-18-35-25)38-30(42)37-26-8-6-22(12-24(26)32)43-23-9-10-34-27(13-23)21-15-36-40(4)16-21/h5-18H,1-4H3,(H2,37,38,42)
InChIKeyQOWYYGAYFUCDCC-UHFFFAOYSA-N
MW577.62 g/mol
LogP6.62
Rot. Bonds6

About 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295241) has the molecular formula C31H28FN9O2 and a molecular weight of 577.62 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295241
Molecular FormulaC31H28FN9O2
Molecular Weight577.62 g/mol
Exact Mass577.23
IUPAC Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5ncncc5c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C31H28FN9O2/c1-31(2,3)41-17-28(29(39-41)19-5-7-25-20(11-19)14-33-18-35-25)38-30(42)37-26-8-6-22(12-24(26)32)43-23-9-10-34-27(13-23)21-15-36-40(4)16-21/h5-18H,1-4H3,(H2,37,38,42)
InChIKeyQOWYYGAYFUCDCC-UHFFFAOYSA-N
XLogP6.62
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295241) is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5ncncc5c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is QOWYYGAYFUCDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O2/c1-31(2,3)41-17-28(29(39-41)19-5-7-25-20(11-19)14-33-18-35-25)38-30(42)37-26-8-6-22(12-24(26)32)43-23-9-10-34-27(13-23)21-15-36-40(4)16-21/h5-18H,1-4H3,(H2,37,38,42).
What are the key properties of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 577.62 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).