6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C22H27ClN6O3 — CID 58478354

IUPAC6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cc(C)on4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H27ClN6O3/c1-3-4-5-8-28-20-18(11-19(23)25-20)21(30)29(22(28)31)9-6-7-16-12-24-27(13-16)14-17-10-15(2)32-26-17/h10,12-13H,3-9,11,14H2,1-2H3
InChIKeyQDELCOHZXHOBFC-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.20
Rot. Bonds10

About 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478354) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478354
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cc(C)on4)c3)c1=O)CC(Cl)=N2
InChIInChI=1S/C22H27ClN6O3/c1-3-4-5-8-28-20-18(11-19(23)25-20)21(30)29(22(28)31)9-6-7-16-12-24-27(13-16)14-17-10-15(2)32-26-17/h10,12-13H,3-9,11,14H2,1-2H3
InChIKeyQDELCOHZXHOBFC-UHFFFAOYSA-N
XLogP3.20
TPSA100.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478057
3-[[4-[3-(6-chloro-2,4-dioxo-1-pentyl-5H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]pyrazol-1-yl]methyl]benzonitrile
CID 58478196
1-butyl-6-chloro-3-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478222
1-butyl-6-chloro-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478228
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134
1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478058
1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
1-butyl-6-chloro-3-[3-[3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478047
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478159
1-butyl-6-chloro-3-[4-[5-(2-fluoro-6-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478344
1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478284
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478354) is 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCCn1c2c(c(=O)n(CCCc3cnn(Cc4cc(C)on4)c3)c1=O)CC(Cl)=N2.
What is the InChIKey of 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QDELCOHZXHOBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-3-4-5-8-28-20-18(11-19(23)25-20)21(30)29(22(28)31)9-6-7-16-12-24-27(13-16)14-17-10-15(2)32-26-17/h10,12-13H,3-9,11,14H2,1-2H3.
What are the key properties of 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 458.95 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-1-pentyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).