1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C35H44N6O4 — CID 22379829

IUPAC1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(NC3CCOCC3)c2)n1
InChIInChI=1S/C35H44N6O4/c1-35(2,3)32-24-33(41(39-32)27-8-6-7-26(23-27)36-25-13-18-43-19-14-25)38-34(42)37-30-11-12-31(29-10-5-4-9-28(29)30)45-22-17-40-15-20-44-21-16-40/h4-12,23-25,36H,13-22H2,1-3H3,(H2,37,38,42)
InChIKeySXUKOZBYUFDWBO-UHFFFAOYSA-N
MW612.78 g/mol
LogP6.27
Rot. Bonds9

About 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 22379829) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID22379829
Molecular FormulaC35H44N6O4
Molecular Weight612.78 g/mol
Exact Mass612.34
IUPAC Name1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(NC3CCOCC3)c2)n1
InChIInChI=1S/C35H44N6O4/c1-35(2,3)32-24-33(41(39-32)27-8-6-7-26(23-27)36-25-13-18-43-19-14-25)38-34(42)37-30-11-12-31(29-10-5-4-9-28(29)30)45-22-17-40-15-20-44-21-16-40/h4-12,23-25,36H,13-22H2,1-3H3,(H2,37,38,42)
InChIKeySXUKOZBYUFDWBO-UHFFFAOYSA-N
XLogP6.27
TPSA101.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 15908533
N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 11731461
1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 24986961
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
CID 11731102
1-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11180295
N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 58760592
1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73330505
(2Z)-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
CID 87264903
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295660
2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
CID 173045478
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
CID 22147161
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea
CID 18628985

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 22379829) is 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(NC3CCOCC3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is SXUKOZBYUFDWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-35(2,3)32-24-33(41(39-32)27-8-6-7-26(23-27)36-25-13-18-43-19-14-25)38-34(42)37-30-11-12-31(29-10-5-4-9-28(29)30)45-22-17-40-15-20-44-21-16-40/h4-12,23-25,36H,13-22H2,1-3H3,(H2,37,38,42).
What are the key properties of 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 612.78 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(oxan-4-ylamino)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 22379829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).