(6R)-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;(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

C42H38F2N16O2 — CID 165045053

About (6R)-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;(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

(6R)-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;(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 (PubChem CID 165045053) has the molecular formula C42H38F2N16O2 and a molecular weight of 836.87 g/mol. Its IUPAC name is (6R)-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;(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.

Molecular Properties

• Compound Name: (6R)-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;(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
• PubChem CID: 165045053
• Molecular Formula: C42H38F2N16O2
• Molecular Weight: 836.87 g/mol
• Exact Mass: 836.33
• IUPAC Name: (6R)-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;(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
• SMILES: CC(C)c1cnn2c(N[C@@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.CC(C)c1cnn2c(N[C@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12
• InChI: InChI=1S/2C21H19FN8O/c2*1-11(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/h2*3,6-11,17H,4-5H2,1-2H3,(H,27,28,29)/t2*17-/m10/s1
• InChIKey: OTJVDYDCYDRMJB-QAOGLABXSA-N
• XLogP: 4.77
• TPSA: 221.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (6R)-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;(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?

The IUPAC name of (6R)-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;(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 (CID 165045053) is (6R)-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;(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.

What is the SMILES notation for (6R)-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;(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?

The canonical SMILES for (6R)-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;(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 is CC(C)c1cnn2c(N[C@@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.CC(C)c1cnn2c(N[C@H]3Cc4cncnc4CC3=O)nc(-c3cncc(F)c3)nc12.

What is the InChIKey of (6R)-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;(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?

The InChIKey is OTJVDYDCYDRMJB-QAOGLABXSA-N. The full InChI is InChI=1S/2C21H19FN8O/c2*1-11(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/h2*3,6-11,17H,4-5H2,1-2H3,(H,27,28,29)/t2*17-/m10/s1.

What are the key properties of (6R)-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;(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?

(6R)-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;(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 has a molecular weight of 836.87 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-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;(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 is sourced from PubChem (CID 165045053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).