2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C35H37FN10O3 — CID 71557304

About 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71557304) has the molecular formula C35H37FN10O3 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 71557304
• Molecular Formula: C35H37FN10O3
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.30
• IUPAC Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: O=C1c2cc3c(n2CCN1c1cc(F)cc(-c2nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4[nH]cnc4n2)c1CO)CCCC3
• InChI: InChI=1S/C35H37FN10O3/c36-22-14-25(26(17-47)28(15-22)46-12-11-45-27-4-2-1-3-21(27)13-29(45)35(46)48)32-41-33-31(38-20-39-33)34(42-32)40-30-6-5-23(16-37-30)43-7-9-44(10-8-43)24-18-49-19-24/h5-6,13-16,20,24,47H,1-4,7-12,17-19H2,(H2,37,38,39,40,41,42)
• InChIKey: ONKSDIFEZGOZSZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 140.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71557304) is 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is O=C1c2cc3c(n2CCN1c1cc(F)cc(-c2nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4[nH]cnc4n2)c1CO)CCCC3.

What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is ONKSDIFEZGOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN10O3/c36-22-14-25(26(17-47)28(15-22)46-12-11-45-27-4-2-1-3-21(27)13-29(45)35(46)48)32-41-33-31(38-20-39-33)34(42-32)40-30-6-5-23(16-37-30)43-7-9-44(10-8-43)24-18-49-19-24/h5-6,13-16,20,24,47H,1-4,7-12,17-19H2,(H2,37,38,39,40,41,42).

What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 664.75 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71557304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).