(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol

C44H41N3O6 — CID 118711477

IUPAC(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)cc1
InChIInChI=1S/C44H41N3O6/c1-31-27-41-45-28-32(29-47(41)46-31)42(52-38-23-19-36(49-2)20-24-38)43(53-39-25-21-37(50-3)22-26-39)40(48)30-51-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-29,40,42-43,48H,30H2,1-3H3/t40-,42-,43+/m1/s1
InChIKeyWJGICGABHDGQJN-LPERYCQTSA-N
MW707.83 g/mol
LogP7.99
Rot. Bonds15

About (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol

(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol (PubChem CID 118711477) has the molecular formula C44H41N3O6 and a molecular weight of 707.83 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol
PubChem CID118711477
Molecular FormulaC44H41N3O6
Molecular Weight707.83 g/mol
Exact Mass707.30
IUPAC Name(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)cc1
InChIInChI=1S/C44H41N3O6/c1-31-27-41-45-28-32(29-47(41)46-31)42(52-38-23-19-36(49-2)20-24-38)43(53-39-25-21-37(50-3)22-26-39)40(48)30-51-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-29,40,42-43,48H,30H2,1-3H3/t40-,42-,43+/m1/s1
InChIKeyWJGICGABHDGQJN-LPERYCQTSA-N
XLogP7.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol?
The IUPAC name of (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol (CID 118711477) is (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol.
What is the SMILES notation for (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol?
The canonical SMILES for (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol is COc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)cc1.
What is the InChIKey of (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol?
The InChIKey is WJGICGABHDGQJN-LPERYCQTSA-N. The full InChI is InChI=1S/C44H41N3O6/c1-31-27-41-45-28-32(29-47(41)46-31)42(52-38-23-19-36(49-2)20-24-38)43(53-39-25-21-37(50-3)22-26-39)40(48)30-51-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-29,40,42-43,48H,30H2,1-3H3/t40-,42-,43+/m1/s1.
What are the key properties of (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol?
(2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol has a molecular weight of 707.83 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-ol is sourced from PubChem (CID 118711477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).