8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione

C27H31FN6O2 — CID 155410042

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione
SMILESCC(C)(C)c1ccc(CN2CCN(c3nc4[nH]c(=O)[nH]c(=O)c4n3Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C27H31FN6O2/c1-27(2,3)20-10-8-18(9-11-20)16-32-12-14-33(15-13-32)26-30-23-22(24(35)31-25(36)29-23)34(26)17-19-6-4-5-7-21(19)28/h4-11H,12-17H2,1-3H3,(H2,29,31,35,36)
InChIKeyDQPXNMVWVSFBRU-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.22
Rot. Bonds5

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione (PubChem CID 155410042) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione
PubChem CID155410042
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione
SMILESCC(C)(C)c1ccc(CN2CCN(c3nc4[nH]c(=O)[nH]c(=O)c4n3Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C27H31FN6O2/c1-27(2,3)20-10-8-18(9-11-20)16-32-12-14-33(15-13-32)26-30-23-22(24(35)31-25(36)29-23)34(26)17-19-6-4-5-7-21(19)28/h4-11H,12-17H2,1-3H3,(H2,29,31,35,36)
InChIKeyDQPXNMVWVSFBRU-UHFFFAOYSA-N
XLogP3.22
TPSA90.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione (CID 155410042) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione is CC(C)(C)c1ccc(CN2CCN(c3nc4[nH]c(=O)[nH]c(=O)c4n3Cc3ccccc3F)CC2)cc1.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione?
The InChIKey is DQPXNMVWVSFBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-27(2,3)20-10-8-18(9-11-20)16-32-12-14-33(15-13-32)26-30-23-22(24(35)31-25(36)29-23)34(26)17-19-6-4-5-7-21(19)28/h4-11H,12-17H2,1-3H3,(H2,29,31,35,36).
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione has a molecular weight of 490.58 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 155410042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).