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

C23H18F2N4O2S — CID 27564737

IUPAC2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N4O2S/c24-14-6-9-17(25)18(10-14)27-19(30)12-32-23-28-20-16(13-4-2-1-3-5-13)11-26-21(20)22(31)29(23)15-7-8-15/h1-6,9-11,15,26H,7-8,12H2,(H,27,30)
InChIKeyHGFCKCIQRKQCGC-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.74
Rot. Bonds6

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

2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 27564737) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
PubChem CID27564737
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC Name2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N4O2S/c24-14-6-9-17(25)18(10-14)27-19(30)12-32-23-28-20-16(13-4-2-1-3-5-13)11-26-21(20)22(31)29(23)15-7-8-15/h1-6,9-11,15,26H,7-8,12H2,(H,27,30)
InChIKeyHGFCKCIQRKQCGC-UHFFFAOYSA-N
XLogP4.74
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide (CID 27564737) is 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide is O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is HGFCKCIQRKQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-14-6-9-17(25)18(10-14)27-19(30)12-32-23-28-20-16(13-4-2-1-3-5-13)11-26-21(20)22(31)29(23)15-7-8-15/h1-6,9-11,15,26H,7-8,12H2,(H,27,30).
What are the key properties of 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide?
2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 452.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 27564737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).