1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione

C22H25ClN6O4 — CID 129113432

IUPAC1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione
SMILESCC1=C(Oc2nc3c(c(=O)n(CCCON)c(=O)n3C)n2Cc2ccc(Cl)cn2)CCC=C1
InChIInChI=1S/C22H25ClN6O4/c1-14-6-3-4-7-17(14)33-21-26-19-18(29(21)13-16-9-8-15(23)12-25-16)20(30)28(10-5-11-32-24)22(31)27(19)2/h3,6,8-9,12H,4-5,7,10-11,13,24H2,1-2H3
InChIKeyNOKQQPWACSCQOM-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.28
Rot. Bonds8

About 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione

1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione (PubChem CID 129113432) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione.

Molecular Properties

Compound Name1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione
PubChem CID129113432
Molecular FormulaC22H25ClN6O4
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione
SMILESCC1=C(Oc2nc3c(c(=O)n(CCCON)c(=O)n3C)n2Cc2ccc(Cl)cn2)CCC=C1
InChIInChI=1S/C22H25ClN6O4/c1-14-6-3-4-7-17(14)33-21-26-19-18(29(21)13-16-9-8-15(23)12-25-16)20(30)28(10-5-11-32-24)22(31)27(19)2/h3,6,8-9,12H,4-5,7,10-11,13,24H2,1-2H3
InChIKeyNOKQQPWACSCQOM-UHFFFAOYSA-N
XLogP2.28
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402896
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 144762272
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402336
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
CID 90402663
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90440911
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
1-(3-aminooxypropyl)-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 130445389
7-[(4-chlorophenyl)methyl]-1-(3-iodophosphanyloxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione
CID 139452317
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione?
The IUPAC name of 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione (CID 129113432) is 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione.
What is the SMILES notation for 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione?
The canonical SMILES for 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione is CC1=C(Oc2nc3c(c(=O)n(CCCON)c(=O)n3C)n2Cc2ccc(Cl)cn2)CCC=C1.
What is the InChIKey of 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione?
The InChIKey is NOKQQPWACSCQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-14-6-3-4-7-17(14)33-21-26-19-18(29(21)13-16-9-8-15(23)12-25-16)20(30)28(10-5-11-32-24)22(31)27(19)2/h3,6,8-9,12H,4-5,7,10-11,13,24H2,1-2H3.
What are the key properties of 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione?
1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione has a molecular weight of 472.93 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminooxypropyl)-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-(2-methylcyclohexa-1,3-dien-1-yl)oxypurine-2,6-dione is sourced from PubChem (CID 129113432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).