4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

C25H17ClF2N4O2S — CID 147085882

IUPAC4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1ccccc1Cl
InChIInChI=1S/C25H17ClF2N4O2S/c26-18-5-1-2-6-22(18)35(33,34)13-15-7-8-19(27)17(23(15)28)12-21-16(4-3-10-29-21)24-25-20(9-11-30-25)31-14-32-24/h1-8,10-11,14H,9,12-13H2
InChIKeyBHVBMISPHWVRBK-UHFFFAOYSA-N
MW510.95 g/mol
LogP5.29
Rot. Bonds6

About 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 147085882) has the molecular formula C25H17ClF2N4O2S and a molecular weight of 510.95 g/mol. Its IUPAC name is 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
PubChem CID147085882
Molecular FormulaC25H17ClF2N4O2S
Molecular Weight510.95 g/mol
Exact Mass510.07
IUPAC Name4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1ccccc1Cl
InChIInChI=1S/C25H17ClF2N4O2S/c26-18-5-1-2-6-22(18)35(33,34)13-15-7-8-19(27)17(23(15)28)12-21-16(4-3-10-29-21)24-25-20(9-11-30-25)31-14-32-24/h1-8,10-11,14H,9,12-13H2
InChIKeyBHVBMISPHWVRBK-UHFFFAOYSA-N
XLogP5.29
TPSA85.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (CID 147085882) is 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is O=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1ccccc1Cl.
What is the InChIKey of 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is BHVBMISPHWVRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2S/c26-18-5-1-2-6-22(18)35(33,34)13-15-7-8-19(27)17(23(15)28)12-21-16(4-3-10-29-21)24-25-20(9-11-30-25)31-14-32-24/h1-8,10-11,14H,9,12-13H2.
What are the key properties of 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 510.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 147085882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).