1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea

C31H27N7O2 — CID 134294498

IUPAC1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C31H27N7O2/c1-31(2,3)28-17-29(38(37-28)23-8-12-26-20(15-23)5-4-14-33-26)36-30(39)35-22-6-9-24(10-7-22)40-25-11-13-27-21(16-25)18-32-19-34-27/h4-19H,1-3H3,(H2,35,36,39)
InChIKeyVZSXRPCZRQJQFY-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.10
Rot. Bonds5

About 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea (PubChem CID 134294498) has the molecular formula C31H27N7O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
PubChem CID134294498
Molecular FormulaC31H27N7O2
Molecular Weight529.60 g/mol
Exact Mass529.22
IUPAC Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C31H27N7O2/c1-31(2,3)28-17-29(38(37-28)23-8-12-26-20(15-23)5-4-14-33-26)36-30(39)35-22-6-9-24(10-7-22)40-25-11-13-27-21(16-25)18-32-19-34-27/h4-19H,1-3H3,(H2,35,36,39)
InChIKeyVZSXRPCZRQJQFY-UHFFFAOYSA-N
XLogP7.10
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297048
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
N-methyl-4-[4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69296990
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 25066672
4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
CID 69345498
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea (CID 134294498) is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea?
The InChIKey is VZSXRPCZRQJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2/c1-31(2,3)28-17-29(38(37-28)23-8-12-26-20(15-23)5-4-14-33-26)36-30(39)35-22-6-9-24(10-7-22)40-25-11-13-27-21(16-25)18-32-19-34-27/h4-19H,1-3H3,(H2,35,36,39).
What are the key properties of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea?
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea has a molecular weight of 529.60 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea is sourced from PubChem (CID 134294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).