2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C22H21FN6O4S — CID 25113171

IUPAC2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChIKeyVGYXXQRDIVRILX-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.24
Rot. Bonds8

About 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25113171) has the molecular formula C22H21FN6O4S and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
PubChem CID25113171
Molecular FormulaC22H21FN6O4S
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChIKeyVGYXXQRDIVRILX-UHFFFAOYSA-N
XLogP3.24
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25113171) is 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(CS(C)(=O)=O)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is VGYXXQRDIVRILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29).
What are the key properties of 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?
2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 484.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25113171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).