N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

C29H29F3N8O — CID 117080531

IUPACN-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C29H29F3N8O/c1-18-24(19(2)38(3)37-18)26-35-27(34-22-8-10-23(11-9-22)39-12-14-41-15-13-39)25-28(36-26)40(17-33-25)16-20-4-6-21(7-5-20)29(30,31)32/h4-11,17H,12-16H2,1-3H3,(H,34,35,36)
InChIKeyXVVLVAADMXSWKX-UHFFFAOYSA-N
MW562.60 g/mol
LogP5.49
Rot. Bonds6

About N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine

N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (PubChem CID 117080531) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
PubChem CID117080531
Molecular FormulaC29H29F3N8O
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC NameN-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
SMILESCc1nn(C)c(C)c1-c1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C29H29F3N8O/c1-18-24(19(2)38(3)37-18)26-35-27(34-22-8-10-23(11-9-22)39-12-14-41-15-13-39)25-28(36-26)40(17-33-25)16-20-4-6-21(7-5-20)29(30,31)32/h4-11,17H,12-16H2,1-3H3,(H,34,35,36)
InChIKeyXVVLVAADMXSWKX-UHFFFAOYSA-N
XLogP5.49
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.49
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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Related Compounds

6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117091143
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117086112
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
N-[4-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080177
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086323
5-methyl-N-(4-morpholin-4-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-amine
CID 117081084
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine (CID 117080531) is N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is Cc1nn(C)c(C)c1-c1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
The InChIKey is XVVLVAADMXSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-18-24(19(2)38(3)37-18)26-35-27(34-22-8-10-23(11-9-22)39-12-14-41-15-13-39)25-28(36-26)40(17-33-25)16-20-4-6-21(7-5-20)29(30,31)32/h4-11,17H,12-16H2,1-3H3,(H,34,35,36).
What are the key properties of N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine?
N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine has a molecular weight of 562.60 g/mol, XLogP of 5.49, 6 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-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 117080531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).