4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

C27H18F2N4O3S — CID 149400741

IUPAC4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cc2ccccc2o1
InChIInChI=1S/C27H18F2N4O3S/c28-20-8-7-17(14-37(34,35)24-12-16-4-1-2-6-23(16)36-24)25(29)19(20)13-22-18(5-3-10-30-22)26-27-21(9-11-31-27)32-15-33-26/h1-8,10-12,15H,9,13-14H2
InChIKeyYPIPNWPXVQPGDB-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.39
Rot. Bonds6

About 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 149400741) has the molecular formula C27H18F2N4O3S and a molecular weight of 516.53 g/mol. Its IUPAC name is 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
PubChem CID149400741
Molecular FormulaC27H18F2N4O3S
Molecular Weight516.53 g/mol
Exact Mass516.11
IUPAC Name4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cc2ccccc2o1
InChIInChI=1S/C27H18F2N4O3S/c28-20-8-7-17(14-37(34,35)24-12-16-4-1-2-6-23(16)36-24)25(29)19(20)13-22-18(5-3-10-30-22)26-27-21(9-11-31-27)32-15-33-26/h1-8,10-12,15H,9,13-14H2
InChIKeyYPIPNWPXVQPGDB-UHFFFAOYSA-N
XLogP5.39
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (CID 149400741) is 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is O=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cc2ccccc2o1.
What is the InChIKey of 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is YPIPNWPXVQPGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3S/c28-20-8-7-17(14-37(34,35)24-12-16-4-1-2-6-23(16)36-24)25(29)19(20)13-22-18(5-3-10-30-22)26-27-21(9-11-31-27)32-15-33-26/h1-8,10-12,15H,9,13-14H2.
What are the key properties of 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 516.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(1-benzofuran-2-ylsulfonylmethyl)-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 149400741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).