(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

About (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (PubChem CID 146468006) has the molecular formula C26H28FN9O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

Molecular Properties

Compound Name	(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
PubChem CID	146468006
Molecular Formula	C26H28FN9O4
Molecular Weight	549.57 g/mol
Exact Mass	549.22
IUPAC Name	(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
SMILES	Nc1nc2c(ncn2CCN2CCN(c3ccc(O[C@@H]4COC[C@H]4O)cc3F)CC2)c2nc(-c3ccco3)nn12
InChI	InChI=1S/C26H28FN9O4/c27-17-12-16(40-21-14-38-13-19(21)37)3-4-18(17)34-8-5-33(6-9-34)7-10-35-15-29-22-24(35)31-26(28)36-25(22)30-23(32-36)20-2-1-11-39-20/h1-4,11-12,15,19,21,37H,5-10,13-14H2,(H2,28,31)/t19-,21-/m1/s1
InChIKey	VQSIKIUWIDVBBK-TZIWHRDSSA-N
XLogP	1.42
TPSA	145.23 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The IUPAC name of (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (CID 146468006) is (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

What is the SMILES notation for (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The canonical SMILES for (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is Nc1nc2c(ncn2CCN2CCN(c3ccc(O[C@@H]4COC[C@H]4O)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The InChIKey is VQSIKIUWIDVBBK-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H28FN9O4/c27-17-12-16(40-21-14-38-13-19(21)37)3-4-18(17)34-8-5-33(6-9-34)7-10-35-15-29-22-24(35)31-26(28)36-25(22)30-23(32-36)20-2-1-11-39-20/h1-4,11-12,15,19,21,37H,5-10,13-14H2,(H2,28,31)/t19-,21-/m1/s1.

What are the key properties of (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol has a molecular weight of 549.57 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is sourced from PubChem (CID 146468006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).