1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

C21H21FN6O2S — CID 137404114

IUPAC1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCN(C)c1cnc(S(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)cn1
InChIInChI=1S/C21H21FN6O2S/c1-28(2)18-11-25-19(12-24-18)31(30)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13/h6-12H,3-5H2,1-2H3,(H2,26,27,29)
InChIKeyCQZAYTLOHNIDMB-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.08
Rot. Bonds5

About 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea

1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (PubChem CID 137404114) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.

Molecular Properties

Compound Name1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
PubChem CID137404114
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea
SMILESCN(C)c1cnc(S(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)cn1
InChIInChI=1S/C21H21FN6O2S/c1-28(2)18-11-25-19(12-24-18)31(30)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13/h6-12H,3-5H2,1-2H3,(H2,26,27,29)
InChIKeyCQZAYTLOHNIDMB-UHFFFAOYSA-N
XLogP3.08
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The IUPAC name of 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea (CID 137404114) is 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea.
What is the SMILES notation for 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The canonical SMILES for 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is CN(C)c1cnc(S(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)cn1.
What is the InChIKey of 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
The InChIKey is CQZAYTLOHNIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-28(2)18-11-25-19(12-24-18)31(30)27-21(29)26-20-15-5-3-4-14(15)17(22)10-16(20)13-6-8-23-9-7-13/h6-12H,3-5H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea?
1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea has a molecular weight of 440.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)pyrazin-2-yl]sulfinyl-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea is sourced from PubChem (CID 137404114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).