(2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane

C22H23FN6OS — CID 162037322

About (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane

(2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane (PubChem CID 162037322) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane
• PubChem CID: 162037322
• Molecular Formula: C22H23FN6OS
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.16
• IUPAC Name: (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane
• SMILES: CN(C)c1cnn2c(N[C@H]3Cc4ccc(O)cc4C3)cc(-c3cncc(F)c3)nc12.S
• InChI: InChI=1S/C22H21FN6O.H2S/c1-28(2)20-12-25-29-21(26-17-6-13-3-4-18(30)8-14(13)7-17)9-19(27-22(20)29)15-5-16(23)11-24-10-15;/h3-5,8-12,17,26,30H,6-7H2,1-2H3;1H2/t17-;/m0./s1
• InChIKey: YWUYEBUYSUBJBD-LMOVPXPDSA-N
• XLogP: 3.39
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane?

The IUPAC name of (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane (CID 162037322) is (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane.

What is the SMILES notation for (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane?

The canonical SMILES for (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane is CN(C)c1cnn2c(N[C@H]3Cc4ccc(O)cc4C3)cc(-c3cncc(F)c3)nc12.S.

What is the InChIKey of (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane?

The InChIKey is YWUYEBUYSUBJBD-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H21FN6O.H2S/c1-28(2)20-12-25-29-21(26-17-6-13-3-4-18(30)8-14(13)7-17)9-19(27-22(20)29)15-5-16(23)11-24-10-15;/h3-5,8-12,17,26,30H,6-7H2,1-2H3;1H2/t17-;/m0./s1.

What are the key properties of (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane?

(2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane has a molecular weight of 438.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;sulfane is sourced from PubChem (CID 162037322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).