1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea

C30H34N8O3 — CID 91799554

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3NCNC4NC(=O)NC43)c3ccccc23)cc1
InChIInChI=1S/C30H34N8O3/c1-17-9-11-18(12-10-17)38-24(15-23(37-38)30(2,3)4)34-28(39)33-21-13-14-22(20-8-6-5-7-19(20)21)41-27-25-26(31-16-32-27)36-29(40)35-25/h5-15,25-27,31-32H,16H2,1-4H3,(H2,33,34,39)(H2,35,36,40)
InChIKeyJWEIHHZPBPGSKJ-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.14
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea (PubChem CID 91799554) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea
PubChem CID91799554
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3NCNC4NC(=O)NC43)c3ccccc23)cc1
InChIInChI=1S/C30H34N8O3/c1-17-9-11-18(12-10-17)38-24(15-23(37-38)30(2,3)4)34-28(39)33-21-13-14-22(20-8-6-5-7-19(20)21)41-27-25-26(31-16-32-27)36-29(40)35-25/h5-15,25-27,31-32H,16H2,1-4H3,(H2,33,34,39)(H2,35,36,40)
InChIKeyJWEIHHZPBPGSKJ-UHFFFAOYSA-N
XLogP4.14
TPSA133.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 91799553
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198208
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
CID 11731102
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235246
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea
CID 91571219
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N-methyl-N-phenylpyridine-2-carboxamide
CID 23570463
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91358531
N-[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 46233816
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea
CID 15959476
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 46235389
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]-N-cyclopropylacetamide
CID 58564824
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
CID 158358605

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea (CID 91799554) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC3NCNC4NC(=O)NC43)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea?
The InChIKey is JWEIHHZPBPGSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-17-9-11-18(12-10-17)38-24(15-23(37-38)30(2,3)4)34-28(39)33-21-13-14-22(20-8-6-5-7-19(20)21)41-27-25-26(31-16-32-27)36-29(40)35-25/h5-15,25-27,31-32H,16H2,1-4H3,(H2,33,34,39)(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea has a molecular weight of 554.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(8-oxo-1,2,3,4,5,6,7,9-octahydropurin-6-yl)oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 91799554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).