1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea

C26H27N9O — CID 15986479

IUPAC1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)c1
InChIInChI=1S/C26H27N9O/c1-16-6-5-7-19(12-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-8-10-18(11-9-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChIKeyAFDUPESQCPPSRL-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.83
Rot. Bonds4

About 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea

1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (PubChem CID 15986479) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
PubChem CID15986479
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)c1
InChIInChI=1S/C26H27N9O/c1-16-6-5-7-19(12-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-8-10-18(11-9-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChIKeyAFDUPESQCPPSRL-UHFFFAOYSA-N
XLogP4.83
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 15986665
1-[4-(6-amino-8-methylpurin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 15986300
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
CID 139571202
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
[5-amino-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazol-4-yl] carbamate
CID 71278962
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-5-methyl-2-sulfamoylbenzamide
CID 154806807
1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea (CID 15986479) is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)c1.
What is the InChIKey of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is AFDUPESQCPPSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-16-6-5-7-19(12-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-8-10-18(11-9-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36).
What are the key properties of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea?
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 481.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 15986479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).