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

C30H26FN9O2 — CID 69296919

IUPAC1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C30H26FN9O2/c1-30(2,3)40-16-27(28(39-40)18-4-6-24-19(10-18)13-32-17-34-24)38-29(41)37-25-7-5-21(11-23(25)31)42-22-8-9-33-26(12-22)20-14-35-36-15-20/h4-17H,1-3H3,(H,35,36)(H2,37,38,41)
InChIKeyGAOIOMHTCXONBX-UHFFFAOYSA-N
MW563.60 g/mol
LogP6.61
Rot. Bonds6

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

1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69296919) has the molecular formula C30H26FN9O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-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-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69296919
Molecular FormulaC30H26FN9O2
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C30H26FN9O2/c1-30(2,3)40-16-27(28(39-40)18-4-6-24-19(10-18)13-32-17-34-24)38-29(41)37-25-7-5-21(11-23(25)31)42-22-8-9-33-26(12-22)20-14-35-36-15-20/h4-17H,1-3H3,(H,35,36)(H2,37,38,41)
InChIKeyGAOIOMHTCXONBX-UHFFFAOYSA-N
XLogP6.61
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69296919) is 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1.
What is the InChIKey of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is GAOIOMHTCXONBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O2/c1-30(2,3)40-16-27(28(39-40)18-4-6-24-19(10-18)13-32-17-34-24)38-29(41)37-25-7-5-21(11-23(25)31)42-22-8-9-33-26(12-22)20-14-35-36-15-20/h4-17H,1-3H3,(H,35,36)(H2,37,38,41).
What are the key properties of 1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-quinazolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 563.60 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69296919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).