8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C25H27ClF2N8O2 — CID 139346068

About 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 139346068) has the molecular formula C25H27ClF2N8O2 and a molecular weight of 544.99 g/mol. Its IUPAC name is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• PubChem CID: 139346068
• Molecular Formula: C25H27ClF2N8O2
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.19
• IUPAC Name: 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@@](F)(COc2nc(N3CCNCC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1
• InChI: InChI=1S/C25H27ClF2N8O2/c1-35-8-2-4-25(28,13-35)14-37-24-32-20-15(22(33-24)36-9-6-29-7-10-36)3-5-30-23(20)38-21-16-12-31-34-18(16)11-17(27)19(21)26/h3,5,11-12,29H,2,4,6-10,13-14H2,1H3,(H,31,34)/t25-/m0/s1
• InChIKey: DVVLERFJDBCDQB-VWLOTQADSA-N
• XLogP: 3.71
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 139346068) is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

What is the SMILES notation for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The canonical SMILES for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is CN1CCC[C@@](F)(COc2nc(N3CCNCC3)c3ccnc(Oc4c(Cl)c(F)cc5[nH]ncc45)c3n2)C1.

What is the InChIKey of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The InChIKey is DVVLERFJDBCDQB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27ClF2N8O2/c1-35-8-2-4-25(28,13-35)14-37-24-32-20-15(22(33-24)36-9-6-29-7-10-36)3-5-30-23(20)38-21-16-12-31-34-18(16)11-17(27)19(21)26/h3,5,11-12,29H,2,4,6-10,13-14H2,1H3,(H,31,34)/t25-/m0/s1.

What are the key properties of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 544.99 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 139346068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).