1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C28H34N6O4 — CID 56954222

IUPAC1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4CC(C)C)c3)c2cc1OC
InChIInChI=1S/C28H34N6O4/c1-17(2)15-34-25(14-24(33-34)28(3,4)5)32-27(35)31-18-9-8-10-19(11-18)38-26-20-12-22(36-6)23(37-7)13-21(20)29-16-30-26/h8-14,16-17H,15H2,1-7H3,(H2,31,32,35)
InChIKeyVCWAPASQOFBPCX-UHFFFAOYSA-N
MW518.62 g/mol
LogP6.23
Rot. Bonds8

About 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56954222) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56954222
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4CC(C)C)c3)c2cc1OC
InChIInChI=1S/C28H34N6O4/c1-17(2)15-34-25(14-24(33-34)28(3,4)5)32-27(35)31-18-9-8-10-19(11-18)38-26-20-12-22(36-6)23(37-7)13-21(20)29-16-30-26/h8-14,16-17H,15H2,1-7H3,(H2,31,32,35)
InChIKeyVCWAPASQOFBPCX-UHFFFAOYSA-N
XLogP6.23
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56954222) is 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4CC(C)C)c3)c2cc1OC.
What is the InChIKey of 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is VCWAPASQOFBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-17(2)15-34-25(14-24(33-34)28(3,4)5)32-27(35)31-18-9-8-10-19(11-18)38-26-20-12-22(36-6)23(37-7)13-21(20)29-16-30-26/h8-14,16-17H,15H2,1-7H3,(H2,31,32,35).
What are the key properties of 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 518.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-methylpropyl)pyrazol-5-yl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56954222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).