6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one

C29H27F2N7O4S — CID 158061540

About 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one

6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 158061540) has the molecular formula C29H27F2N7O4S and a molecular weight of 607.64 g/mol. Its IUPAC name is 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one
• PubChem CID: 158061540
• Molecular Formula: C29H27F2N7O4S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.18
• IUPAC Name: 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one
• SMILES: CC(C)n1nc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=S
• InChI: InChI=1S/C29H27F2N7O4S/c1-15(2)38-29(43)37(19-7-5-18(30)6-8-19)28(41)25(36-38)21(40)13-17-4-9-22(20(31)12-17)42-23-10-11-32-26-24(23)27(35-34-26)33-16(3)14-39/h4-12,15-16,39H,13-14H2,1-3H3,(H2,32,33,34,35)/t16-/m1/s1
• InChIKey: FKSCNFVMFQMPKC-MRXNPFEDSA-N
• XLogP: 4.90
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one?

The IUPAC name of 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one (CID 158061540) is 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one.

What is the SMILES notation for 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one?

The canonical SMILES for 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one is CC(C)n1nc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=S.

What is the InChIKey of 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one?

The InChIKey is FKSCNFVMFQMPKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H27F2N7O4S/c1-15(2)38-29(43)37(19-7-5-18(30)6-8-19)28(41)25(36-38)21(40)13-17-4-9-22(20(31)12-17)42-23-10-11-32-26-24(23)27(35-34-26)33-16(3)14-39/h4-12,15-16,39H,13-14H2,1-3H3,(H2,32,33,34,35)/t16-/m1/s1.

What are the key properties of 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one?

6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 607.64 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 158061540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).