6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C32H28FN5O2 — CID 69182498

IUPAC6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc2n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C32H28FN5O2/c1-21(23-11-5-3-6-12-23)37-29-17-28(26-18-34-36(20-26)19-25-15-9-10-16-27(25)33)35-30(29)31(39)38(32(37)40)22(2)24-13-7-4-8-14-24/h3-18,20-22,35H,19H2,1-2H3
InChIKeyQPDUQNXTRUTUIM-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.76
Rot. Bonds7

About 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69182498) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID69182498
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(c1ccccc1)n1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc2n(C(C)c2ccccc2)c1=O
InChIInChI=1S/C32H28FN5O2/c1-21(23-11-5-3-6-12-23)37-29-17-28(26-18-34-36(20-26)19-25-15-9-10-16-27(25)33)35-30(29)31(39)38(32(37)40)22(2)24-13-7-4-8-14-24/h3-18,20-22,35H,19H2,1-2H3
InChIKeyQPDUQNXTRUTUIM-UHFFFAOYSA-N
XLogP5.76
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69180303
3-cyclobutyl-6-(1-methylpyrazol-4-yl)-1-(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69179319
6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
(1R)-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 94575350
3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 173145712
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(1-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738535
1-cyclobutyl-3-(pyridin-4-ylmethyl)-6-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69230826
2-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]phenyl]acetic acid
CID 166637739
N-ethyl-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62730873
1-[(2-fluorophenyl)methyl]-4-[2-(2-methylpentyl)phenyl]pyrazole
CID 91610958
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41365975

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69182498) is 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(c1ccccc1)n1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)cc2n(C(C)c2ccccc2)c1=O.
What is the InChIKey of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QPDUQNXTRUTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-21(23-11-5-3-6-12-23)37-29-17-28(26-18-34-36(20-26)19-25-15-9-10-16-27(25)33)35-30(29)31(39)38(32(37)40)22(2)24-13-7-4-8-14-24/h3-18,20-22,35H,19H2,1-2H3.
What are the key properties of 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 533.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis(1-phenylethyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).