N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C27H20F2N4O2S — CID 95920035

IUPACN-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C27H20F2N4O2S/c28-19-8-6-17(7-9-19)14-30-23(34)16-36-27-32-24-22(18-4-2-1-3-5-18)15-31-25(24)26(35)33(27)21-12-10-20(29)11-13-21/h1-13,15,31H,14,16H2,(H,30,34)
InChIKeyMNEPPVVXLGCUNM-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.07
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 95920035) has the molecular formula C27H20F2N4O2S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID95920035
Molecular FormulaC27H20F2N4O2S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccc(F)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C27H20F2N4O2S/c28-19-8-6-17(7-9-19)14-30-23(34)16-36-27-32-24-22(18-4-2-1-3-5-18)15-31-25(24)26(35)33(27)21-12-10-20(29)11-13-21/h1-13,15,31H,14,16H2,(H,30,34)
InChIKeyMNEPPVVXLGCUNM-UHFFFAOYSA-N
XLogP5.07
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 91811364
N-(2-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95916969
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-[(4-fluorophenyl)methyl]-2-[(3-oxo-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2096334
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 95920035) is N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccc(F)cc1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is MNEPPVVXLGCUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2S/c28-19-8-6-17(7-9-19)14-30-23(34)16-36-27-32-24-22(18-4-2-1-3-5-18)15-31-25(24)26(35)33(27)21-12-10-20(29)11-13-21/h1-13,15,31H,14,16H2,(H,30,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 502.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 95920035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).