5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one

C26H26F2N12O3 — CID 146468087

IUPAC5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc(OCc4nn[nH]n4)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
InChIInChI=1S/C26H26F2N12O3/c1-36-23-19-12-17(20-3-2-10-42-20)33-40(19)25(29)30-24(23)39(26(36)41)9-6-37-4-7-38(8-5-37)18-13-21(16(28)11-15(18)27)43-14-22-31-34-35-32-22/h2-3,10-13H,4-9,14H2,1H3,(H2,29,30)(H,31,32,34,35)
InChIKeyHDQGAKLPLKDQPX-UHFFFAOYSA-N
MW592.57 g/mol
LogP1.42
Rot. Bonds8

About 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]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-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (PubChem CID 146468087) has the molecular formula C26H26F2N12O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
PubChem CID146468087
Molecular FormulaC26H26F2N12O3
Molecular Weight592.57 g/mol
Exact Mass592.22
IUPAC Name5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc(OCc4nn[nH]n4)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21
InChIInChI=1S/C26H26F2N12O3/c1-36-23-19-12-17(20-3-2-10-42-20)33-40(19)25(29)30-24(23)39(26(36)41)9-6-37-4-7-38(8-5-37)18-13-21(16(28)11-15(18)27)43-14-22-31-34-35-32-22/h2-3,10-13H,4-9,14H2,1H3,(H2,29,30)(H,31,32,34,35)
InChIKeyHDQGAKLPLKDQPX-UHFFFAOYSA-N
XLogP1.42
TPSA166.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]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-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one (CID 146468087) is 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]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-(2H-tetrazol-5-ylmethoxy)phenyl]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-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc(OCc4nn[nH]n4)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)cc3c21.
What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one?
The InChIKey is HDQGAKLPLKDQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N12O3/c1-36-23-19-12-17(20-3-2-10-42-20)33-40(19)25(29)30-24(23)39(26(36)41)9-6-37-4-7-38(8-5-37)18-13-21(16(28)11-15(18)27)43-14-22-31-34-35-32-22/h2-3,10-13H,4-9,14H2,1H3,(H2,29,30)(H,31,32,34,35).
What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]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-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one has a molecular weight of 592.57 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-[2,4-difluoro-5-(2H-tetrazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146468087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).