N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

C24H30N8O — CID 117081075

IUPACN-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc2c(Nc3ccc(N4CCOCC4)cc3)ncnc2n1C(C)C
InChIInChI=1S/C24H30N8O/c1-15(2)32-23(20-16(3)29-30(5)17(20)4)28-21-22(25-14-26-24(21)32)27-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h6-9,14-15H,10-13H2,1-5H3,(H,25,26,27)
InChIKeyFQWJXYCPVDBOIM-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.00
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (PubChem CID 117081075) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
PubChem CID117081075
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC NameN-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc2c(Nc3ccc(N4CCOCC4)cc3)ncnc2n1C(C)C
InChIInChI=1S/C24H30N8O/c1-15(2)32-23(20-16(3)29-30(5)17(20)4)28-21-22(25-14-26-24(21)32)27-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h6-9,14-15H,10-13H2,1-5H3,(H,25,26,27)
InChIKeyFQWJXYCPVDBOIM-UHFFFAOYSA-N
XLogP4.00
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (CID 117081075) is N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is Cc1nn(C)c(C)c1-c1nc2c(Nc3ccc(N4CCOCC4)cc3)ncnc2n1C(C)C.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The InChIKey is FQWJXYCPVDBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-15(2)32-23(20-16(3)29-30(5)17(20)4)28-21-22(25-14-26-24(21)32)27-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h6-9,14-15H,10-13H2,1-5H3,(H,25,26,27).
What are the key properties of N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine has a molecular weight of 446.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-8-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 117081075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).