7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one

C27H29FN4O — CID 6492521

IUPAC7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C)n(Cc2ccccc2)c2ncn(C3CCN(Cc4ccccc4F)CC3)c(=O)c12
InChIInChI=1S/C27H29FN4O/c1-19-20(2)31(16-21-8-4-3-5-9-21)26-25(19)27(33)32(18-29-26)23-12-14-30(15-13-23)17-22-10-6-7-11-24(22)28/h3-11,18,23H,12-17H2,1-2H3
InChIKeyDZIIQBFIKIVNCW-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.84
Rot. Bonds5

About 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one

7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 6492521) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID6492521
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C)n(Cc2ccccc2)c2ncn(C3CCN(Cc4ccccc4F)CC3)c(=O)c12
InChIInChI=1S/C27H29FN4O/c1-19-20(2)31(16-21-8-4-3-5-9-21)26-25(19)27(33)32(18-29-26)23-12-14-30(15-13-23)17-22-10-6-7-11-24(22)28/h3-11,18,23H,12-17H2,1-2H3
InChIKeyDZIIQBFIKIVNCW-UHFFFAOYSA-N
XLogP4.84
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one (CID 6492521) is 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one is Cc1c(C)n(Cc2ccccc2)c2ncn(C3CCN(Cc4ccccc4F)CC3)c(=O)c12.
What is the InChIKey of 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DZIIQBFIKIVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-19-20(2)31(16-21-8-4-3-5-9-21)26-25(19)27(33)32(18-29-26)23-12-14-30(15-13-23)17-22-10-6-7-11-24(22)28/h3-11,18,23H,12-17H2,1-2H3.
What are the key properties of 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one?
7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 444.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6492521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).