(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde

C20H23N5O3 — CID 159654343

IUPAC(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde
SMILESCC[C@H]1OC(c2cnn3c(N)ncnc23)[C@](C=O)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C20H23N5O3/c1-3-16-13(2)20(11-26,27-10-14-7-5-4-6-8-14)17(28-16)15-9-24-25-18(15)22-12-23-19(25)21/h4-9,11-13,16-17H,3,10H2,1-2H3,(H2,21,22,23)/t13-,16-,17?,20-/m1/s1
InChIKeyRJACGPLTZKPLIY-COMXRSBISA-N
MW381.44 g/mol
LogP2.35
Rot. Bonds6

About (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde

(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde (PubChem CID 159654343) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde
PubChem CID159654343
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde
SMILESCC[C@H]1OC(c2cnn3c(N)ncnc23)[C@](C=O)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C20H23N5O3/c1-3-16-13(2)20(11-26,27-10-14-7-5-4-6-8-14)17(28-16)15-9-24-25-18(15)22-12-23-19(25)21/h4-9,11-13,16-17H,3,10H2,1-2H3,(H2,21,22,23)/t13-,16-,17?,20-/m1/s1
InChIKeyRJACGPLTZKPLIY-COMXRSBISA-N
XLogP2.35
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde?
The IUPAC name of (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde (CID 159654343) is (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde.
What is the SMILES notation for (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde?
The canonical SMILES for (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde is CC[C@H]1OC(c2cnn3c(N)ncnc23)[C@](C=O)(OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde?
The InChIKey is RJACGPLTZKPLIY-COMXRSBISA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-16-13(2)20(11-26,27-10-14-7-5-4-6-8-14)17(28-16)15-9-24-25-18(15)22-12-23-19(25)21/h4-9,11-13,16-17H,3,10H2,1-2H3,(H2,21,22,23)/t13-,16-,17?,20-/m1/s1.
What are the key properties of (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde?
(3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde has a molecular weight of 381.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-3-carbaldehyde is sourced from PubChem (CID 159654343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).