4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C18H17N7O3 — CID 158880113

IUPAC4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)COc1ccc(CN2C(=O)Cc3c(N)nc(-c4ncc[nH]4)nc32)cn1
InChIInChI=1S/C18H17N7O3/c1-10(26)9-28-13-3-2-11(7-22-13)8-25-14(27)6-12-15(19)23-17(24-18(12)25)16-20-4-5-21-16/h2-5,7H,6,8-9H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeySWTJIHRLFPXKFB-UHFFFAOYSA-N
MW379.38 g/mol
LogP0.90
Rot. Bonds6

About 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158880113) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158880113
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)COc1ccc(CN2C(=O)Cc3c(N)nc(-c4ncc[nH]4)nc32)cn1
InChIInChI=1S/C18H17N7O3/c1-10(26)9-28-13-3-2-11(7-22-13)8-25-14(27)6-12-15(19)23-17(24-18(12)25)16-20-4-5-21-16/h2-5,7H,6,8-9H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeySWTJIHRLFPXKFB-UHFFFAOYSA-N
XLogP0.90
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-7-[(6-methyl-3-pyridinyl)methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147919325
4-amino-7-[(6-chloro-3-pyridinyl)methyl]-2-(propylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158131139
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159255276
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
2-(1H-imidazol-2-yl)-7-(4-methylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 152794952
4-amino-2-(2-methoxyethoxy)-7-[[4-[[2-methoxyethyl(propyl)amino]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129987
4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330
4-amino-7-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148880247
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130067
4-amino-2-(3-chloropropylsulfonimidoyl)-7-[(4-methoxyphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147690618

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158880113) is 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)COc1ccc(CN2C(=O)Cc3c(N)nc(-c4ncc[nH]4)nc32)cn1.
What is the InChIKey of 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SWTJIHRLFPXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3/c1-10(26)9-28-13-3-2-11(7-22-13)8-25-14(27)6-12-15(19)23-17(24-18(12)25)16-20-4-5-21-16/h2-5,7H,6,8-9H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 379.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1H-imidazol-2-yl)-7-[[6-(2-oxopropoxy)-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).