N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide

C37H41FN6O3S2 — CID 87522396

IUPACN-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide
SMILESCC(C)(C)CN(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(F)c3)c21)S(C)(=O)=O
InChIInChI=1S/C37H41FN6O3S2/c1-37(2,3)26-44(49(4,45)46)20-19-42-18-17-33-35(42)36(40-27-39-33)41-30-15-16-34(32(38)21-30)47-31-23-43(22-28-11-7-5-8-12-28)48(25-31)24-29-13-9-6-10-14-29/h5-18,21,23,25,27H,19-20,22,24,26H2,1-4H3,(H,39,40,41)
InChIKeyGBWJWPHSQMRNHC-UHFFFAOYSA-N
MW700.91 g/mol
LogP7.54
Rot. Bonds13

About N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide

N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide (PubChem CID 87522396) has the molecular formula C37H41FN6O3S2 and a molecular weight of 700.91 g/mol. Its IUPAC name is N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide
PubChem CID87522396
Molecular FormulaC37H41FN6O3S2
Molecular Weight700.91 g/mol
Exact Mass700.27
IUPAC NameN-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide
SMILESCC(C)(C)CN(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(F)c3)c21)S(C)(=O)=O
InChIInChI=1S/C37H41FN6O3S2/c1-37(2,3)26-44(49(4,45)46)20-19-42-18-17-33-35(42)36(40-27-39-33)41-30-15-16-34(32(38)21-30)47-31-23-43(22-28-11-7-5-8-12-28)48(25-31)24-29-13-9-6-10-14-29/h5-18,21,23,25,27H,19-20,22,24,26H2,1-4H3,(H,39,40,41)
InChIKeyGBWJWPHSQMRNHC-UHFFFAOYSA-N
XLogP7.54
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide?
The IUPAC name of N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide (CID 87522396) is N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide is CC(C)(C)CN(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(F)c3)c21)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide?
The InChIKey is GBWJWPHSQMRNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O3S2/c1-37(2,3)26-44(49(4,45)46)20-19-42-18-17-33-35(42)36(40-27-39-33)41-30-15-16-34(32(38)21-30)47-31-23-43(22-28-11-7-5-8-12-28)48(25-31)24-29-13-9-6-10-14-29/h5-18,21,23,25,27H,19-20,22,24,26H2,1-4H3,(H,39,40,41).
What are the key properties of N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide?
N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide has a molecular weight of 700.91 g/mol, XLogP of 7.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-(2,2-dimethylpropyl)methanesulfonamide is sourced from PubChem (CID 87522396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).