5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

C28H30F3N9O3 — CID 146468237

About 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (PubChem CID 146468237) has the molecular formula C28H30F3N9O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• PubChem CID: 146468237
• Molecular Formula: C28H30F3N9O3
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.24
• IUPAC Name: 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
• SMILES: Cn1c(=O)n(CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
• InChI: InChI=1S/C28H30F3N9O3/c1-36-25-21-12-19(22-3-2-10-42-22)35-40(21)27(32)34-26(25)39(28(36)41)9-6-37-4-7-38(8-5-37)20-13-23(17(30)11-16(20)29)43-24-15-33-14-18(24)31/h2-3,10-13,18,24,33H,4-9,14-15H2,1H3,(H2,32,34)/t18-,24+/m0/s1
• InChIKey: GIDVHHXVMRLEEN-MHECFPHRSA-N
• XLogP: 2.01
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (CID 146468237) is 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

What is the SMILES notation for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The canonical SMILES for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc(O[C@@H]4CNC[C@@H]4F)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21.

What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

The InChIKey is GIDVHHXVMRLEEN-MHECFPHRSA-N. The full InChI is InChI=1S/C28H30F3N9O3/c1-36-25-21-12-19(22-3-2-10-42-22)35-40(21)27(32)34-26(25)39(28(36)41)9-6-37-4-7-38(8-5-37)20-13-23(17(30)11-16(20)29)43-24-15-33-14-18(24)31/h2-3,10-13,18,24,33H,4-9,14-15H2,1H3,(H2,32,34)/t18-,24+/m0/s1.

What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?

5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one has a molecular weight of 597.60 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).