8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione

C27H32FN7O2 — CID 155410051

IUPAC8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)nc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C27H32FN7O2/c1-27(2,3)21-10-9-18(15-29-21)16-33-11-13-34(14-12-33)25-30-23-22(24(36)31-26(37)32(23)4)35(25)17-19-7-5-6-8-20(19)28/h5-10,15H,11-14,16-17H2,1-4H3,(H,31,36,37)
InChIKeyNFVICABWUGZHQF-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.63
Rot. Bonds5

About 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione

8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 155410051) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID155410051
Molecular FormulaC27H32FN7O2
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)nc3)CC1)n2Cc1ccccc1F
InChIInChI=1S/C27H32FN7O2/c1-27(2,3)21-10-9-18(15-29-21)16-33-11-13-34(14-12-33)25-30-23-22(24(36)31-26(37)32(23)4)35(25)17-19-7-5-6-8-20(19)28/h5-10,15H,11-14,16-17H2,1-4H3,(H,31,36,37)
InChIKeyNFVICABWUGZHQF-UHFFFAOYSA-N
XLogP2.63
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

Darovasertib
CID 118873253
Etc-159
CID 86280523
KF 18280
CID 3071941
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
Pimefyllin
CID 65597
8-(3-Pyridyl)theophylline
CID 100380
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
CID 3071939
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
CID 3071959
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
CID 3071969

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 155410051) is 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)nc3)CC1)n2Cc1ccccc1F.
What is the InChIKey of 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is NFVICABWUGZHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-27(2,3)21-10-9-18(15-29-21)16-33-11-13-34(14-12-33)25-30-23-22(24(36)31-26(37)32(23)4)35(25)17-19-7-5-6-8-20(19)28/h5-10,15H,11-14,16-17H2,1-4H3,(H,31,36,37).
What are the key properties of 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 505.60 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(6-tert-butyl-3-pyridinyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 155410051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).