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

C22H30N8O2 — CID 68645142

IUPAC[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2c1nnn2C(C)C
InChIInChI=1S/C22H30N8O2/c1-13(2)30-21-19(28-29-30)20(24-12-15-8-4-7-11-18(15)32-14(3)31)26-22(27-21)25-17-10-6-5-9-16(17)23/h4,7-8,11,13,16-17H,5-6,9-10,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyGEVYRVCCCLDSBE-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.02
Rot. Bonds7

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

[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (PubChem CID 68645142) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
PubChem CID68645142
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2c1nnn2C(C)C
InChIInChI=1S/C22H30N8O2/c1-13(2)30-21-19(28-29-30)20(24-12-15-8-4-7-11-18(15)32-14(3)31)26-22(27-21)25-17-10-6-5-9-16(17)23/h4,7-8,11,13,16-17H,5-6,9-10,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyGEVYRVCCCLDSBE-UHFFFAOYSA-N
XLogP3.02
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The IUPAC name of [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (CID 68645142) is [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The canonical SMILES for [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2c1nnn2C(C)C.
What is the InChIKey of [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The InChIKey is GEVYRVCCCLDSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-13(2)30-21-19(28-29-30)20(24-12-15-8-4-7-11-18(15)32-14(3)31)26-22(27-21)25-17-10-6-5-9-16(17)23/h4,7-8,11,13,16-17H,5-6,9-10,12,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate has a molecular weight of 438.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 68645142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).