(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane

C21H21FN8OS — CID 165011665

IUPAC(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane
SMILESCC(C)c1cnn2c(N[C@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.S
InChIInChI=1S/C21H19FN8O.H2S/c1-11(2)15-9-26-30-20(15)28-19(13-3-14(22)8-23-7-13)29-21(30)27-17-4-12-6-24-10-25-16(12)5-18(17)31;/h3,6-11,17H,4-5H2,1-2H3,(H,27,28,29);1H2/t17-;/m0./s1
InChIKeyJUMCLKQFLHUMOL-LMOVPXPDSA-N
MW452.52 g/mol
LogP2.50
Rot. Bonds4

About (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane

(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane (PubChem CID 165011665) has the molecular formula C21H21FN8OS and a molecular weight of 452.52 g/mol. Its IUPAC name is (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane.

Molecular Properties

Compound Name(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane
PubChem CID165011665
Molecular FormulaC21H21FN8OS
Molecular Weight452.52 g/mol
Exact Mass452.15
IUPAC Name(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane
SMILESCC(C)c1cnn2c(N[C@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.S
InChIInChI=1S/C21H19FN8O.H2S/c1-11(2)15-9-26-30-20(15)28-19(13-3-14(22)8-23-7-13)29-21(30)27-17-4-12-6-24-10-25-16(12)5-18(17)31;/h3,6-11,17H,4-5H2,1-2H3,(H,27,28,29);1H2/t17-;/m0./s1
InChIKeyJUMCLKQFLHUMOL-LMOVPXPDSA-N
XLogP2.50
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane?
The IUPAC name of (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane (CID 165011665) is (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane.
What is the SMILES notation for (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane?
The canonical SMILES for (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane is CC(C)c1cnn2c(N[C@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.S.
What is the InChIKey of (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane?
The InChIKey is JUMCLKQFLHUMOL-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H19FN8O.H2S/c1-11(2)15-9-26-30-20(15)28-19(13-3-14(22)8-23-7-13)29-21(30)27-17-4-12-6-24-10-25-16(12)5-18(17)31;/h3,6-11,17H,4-5H2,1-2H3,(H,27,28,29);1H2/t17-;/m0./s1.
What are the key properties of (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane?
(6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane has a molecular weight of 452.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-6,8-dihydro-5H-quinazolin-7-one;sulfane is sourced from PubChem (CID 165011665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).