4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine

C25H26N4O4 — CID 14410737

IUPAC4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ncnc2c1cnn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1
InChIInChI=1S/C25H26N4O4/c1-16-4-8-18(9-5-16)31-14-22-21(32-19-10-6-17(2)7-11-19)12-23(33-22)29-24-20(13-28-29)25(30-3)27-15-26-24/h4-11,13,15,21-23H,12,14H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyHEFAJRASCXLIGK-YTFSRNRJSA-N
MW446.51 g/mol
LogP4.27
Rot. Bonds7

About 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine

4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 14410737) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID14410737
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ncnc2c1cnn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1
InChIInChI=1S/C25H26N4O4/c1-16-4-8-18(9-5-16)31-14-22-21(32-19-10-6-17(2)7-11-19)12-23(33-22)29-24-20(13-28-29)25(30-3)27-15-26-24/h4-11,13,15,21-23H,12,14H2,1-3H3/t21-,22+,23+/m0/s1
InChIKeyHEFAJRASCXLIGK-YTFSRNRJSA-N
XLogP4.27
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine (CID 14410737) is 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine is COc1ncnc2c1cnn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1.
What is the InChIKey of 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is HEFAJRASCXLIGK-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-4-8-18(9-5-16)31-14-22-21(32-19-10-6-17(2)7-11-19)12-23(33-22)29-24-20(13-28-29)25(30-3)27-15-26-24/h4-11,13,15,21-23H,12,14H2,1-3H3/t21-,22+,23+/m0/s1.
What are the key properties of 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine?
4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 446.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 14410737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).