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

C27H32N6O4 — CID 56954221

IUPAC1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C(C)C)c3)c2cc1OC
InChIInChI=1S/C27H32N6O4/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34)
InChIKeyYIVXZTLMJYYLEW-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.16
Rot. Bonds7

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

1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56954221) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56954221
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C(C)C)c3)c2cc1OC
InChIInChI=1S/C27H32N6O4/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34)
InChIKeyYIVXZTLMJYYLEW-UHFFFAOYSA-N
XLogP6.16
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.16
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-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56954221) is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C(C)C)c3)c2cc1OC.
What is the InChIKey of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is YIVXZTLMJYYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-16(2)33-24(14-23(32-33)27(3,4)5)31-26(34)30-17-9-8-10-18(11-17)37-25-19-12-21(35-6)22(36-7)13-20(19)28-15-29-25/h8-16H,1-7H3,(H2,30,31,34).
What are the key properties of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 504.59 g/mol, XLogP of 6.16, 7 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-propan-2-ylpyrazol-5-yl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).