(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol

C22H26N8O — CID 71811264

IUPAC(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Cn2cc([C@H]3CN(Cc4c[nH]c5c(N)ncnc45)C[C@@H]3O)nn2)c1
InChIInChI=1S/C22H26N8O/c1-13-3-14(2)5-15(4-13)7-30-10-18(27-28-30)17-9-29(11-19(17)31)8-16-6-24-21-20(16)25-12-26-22(21)23/h3-6,10,12,17,19,24,31H,7-9,11H2,1-2H3,(H2,23,25,26)/t17-,19+/m1/s1
InChIKeyQJBSPKXHFUIUNV-MJGOQNOKSA-N
MW418.51 g/mol
LogP1.76
Rot. Bonds5

About (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol

(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol (PubChem CID 71811264) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol
PubChem CID71811264
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Cn2cc([C@H]3CN(Cc4c[nH]c5c(N)ncnc45)C[C@@H]3O)nn2)c1
InChIInChI=1S/C22H26N8O/c1-13-3-14(2)5-15(4-13)7-30-10-18(27-28-30)17-9-29(11-19(17)31)8-16-6-24-21-20(16)25-12-26-22(21)23/h3-6,10,12,17,19,24,31H,7-9,11H2,1-2H3,(H2,23,25,26)/t17-,19+/m1/s1
InChIKeyQJBSPKXHFUIUNV-MJGOQNOKSA-N
XLogP1.76
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol (CID 71811264) is (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol is Cc1cc(C)cc(Cn2cc([C@H]3CN(Cc4c[nH]c5c(N)ncnc45)C[C@@H]3O)nn2)c1.
What is the InChIKey of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol?
The InChIKey is QJBSPKXHFUIUNV-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H26N8O/c1-13-3-14(2)5-15(4-13)7-30-10-18(27-28-30)17-9-29(11-19(17)31)8-16-6-24-21-20(16)25-12-26-22(21)23/h3-6,10,12,17,19,24,31H,7-9,11H2,1-2H3,(H2,23,25,26)/t17-,19+/m1/s1.
What are the key properties of (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol?
(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol has a molecular weight of 418.51 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71811264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).