[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

C21H29N7O3 — CID 11743275

IUPAC[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2nnn3C(C)C)c1
InChIInChI=1S/C21H29N7O3/c1-12(2)17(11-29)23-21-24-19(18-20(25-21)28(13(3)4)27-26-18)22-10-15-7-6-8-16(9-15)31-14(5)30/h6-9,12-13,17,29H,10-11H2,1-5H3,(H2,22,23,24,25)/t17-/m0/s1
InChIKeyODWWSRFSKFTJQK-KRWDZBQOSA-N
MW427.51 g/mol
LogP2.77
Rot. Bonds9

About [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (PubChem CID 11743275) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
PubChem CID11743275
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2nnn3C(C)C)c1
InChIInChI=1S/C21H29N7O3/c1-12(2)17(11-29)23-21-24-19(18-20(25-21)28(13(3)4)27-26-18)22-10-15-7-6-8-16(9-15)31-14(5)30/h6-9,12-13,17,29H,10-11H2,1-5H3,(H2,22,23,24,25)/t17-/m0/s1
InChIKeyODWWSRFSKFTJQK-KRWDZBQOSA-N
XLogP2.77
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[7-[(2-aminophenyl)methylamino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68646016
(2R)-2-[[7-(benzylamino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10405054
[2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
CID 68645975
(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645047
2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645045
3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
CID 68645950
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002602
N-[(3-methoxyphenyl)methyl]-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7424163
2-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxyphenol
CID 68645129
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297

Frequently Asked Questions

What is the IUPAC name of [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The IUPAC name of [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (CID 11743275) is [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The canonical SMILES for [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is CC(=O)Oc1cccc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2nnn3C(C)C)c1.
What is the InChIKey of [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The InChIKey is ODWWSRFSKFTJQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-12(2)17(11-29)23-21-24-19(18-20(25-21)28(13(3)4)27-26-18)22-10-15-7-6-8-16(9-15)31-14(5)30/h6-9,12-13,17,29H,10-11H2,1-5H3,(H2,22,23,24,25)/t17-/m0/s1.
What are the key properties of [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
[3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate has a molecular weight of 427.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 11743275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).