2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine

C21H31FN8O — CID 167874278

IUPAC2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine
SMILESCCc1nn(C)cc1CNc1nc(NCC2(CF)CCOCC2)c2c(n1)nc(C)n2C
InChIInChI=1S/C21H31FN8O/c1-5-16-15(11-29(3)28-16)10-23-20-26-18(17-19(27-20)25-14(2)30(17)4)24-13-21(12-22)6-8-31-9-7-21/h11H,5-10,12-13H2,1-4H3,(H2,23,24,26,27)
InChIKeyQRCUFNQXZYYUQW-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.76
Rot. Bonds8

About 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine

2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine (PubChem CID 167874278) has the molecular formula C21H31FN8O and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine
PubChem CID167874278
Molecular FormulaC21H31FN8O
Molecular Weight430.53 g/mol
Exact Mass430.26
IUPAC Name2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine
SMILESCCc1nn(C)cc1CNc1nc(NCC2(CF)CCOCC2)c2c(n1)nc(C)n2C
InChIInChI=1S/C21H31FN8O/c1-5-16-15(11-29(3)28-16)10-23-20-26-18(17-19(27-20)25-14(2)30(17)4)24-13-21(12-22)6-8-31-9-7-21/h11H,5-10,12-13H2,1-4H3,(H2,23,24,26,27)
InChIKeyQRCUFNQXZYYUQW-UHFFFAOYSA-N
XLogP2.76
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine?
The IUPAC name of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine (CID 167874278) is 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine?
The canonical SMILES for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine is CCc1nn(C)cc1CNc1nc(NCC2(CF)CCOCC2)c2c(n1)nc(C)n2C.
What is the InChIKey of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine?
The InChIKey is QRCUFNQXZYYUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8O/c1-5-16-15(11-29(3)28-16)10-23-20-26-18(17-19(27-20)25-14(2)30(17)4)24-13-21(12-22)6-8-31-9-7-21/h11H,5-10,12-13H2,1-4H3,(H2,23,24,26,27).
What are the key properties of 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine?
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine has a molecular weight of 430.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-N-[[4-(fluoromethyl)oxan-4-yl]methyl]-7,8-dimethylpurine-2,6-diamine is sourced from PubChem (CID 167874278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).