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

C18H18N6O — CID 159255276

IUPAC4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1cccc(CN2C(=O)Cc3c(N)nc(-c4ccn[nH]4)nc32)c1
InChIInChI=1S/C18H18N6O/c1-2-11-4-3-5-12(8-11)10-24-15(25)9-13-16(19)21-17(22-18(13)24)14-6-7-20-23-14/h3-8H,2,9-10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyCSWIQFKRDIHIDY-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.10
Rot. Bonds4

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

4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159255276) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159255276
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1cccc(CN2C(=O)Cc3c(N)nc(-c4ccn[nH]4)nc32)c1
InChIInChI=1S/C18H18N6O/c1-2-11-4-3-5-12(8-11)10-24-15(25)9-13-16(19)21-17(22-18(13)24)14-6-7-20-23-14/h3-8H,2,9-10H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyCSWIQFKRDIHIDY-UHFFFAOYSA-N
XLogP2.10
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
4-amino-7-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147979907
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-[[3-(diethoxyphosphorylmethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[3-(1-hydroxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[3-(hydroxymethyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[(1-hydroxy-6-methylpyridin-1-ium-2-yl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;[3-[(4-amino-6-oxo-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methyl-methylphosphinic acid;hydrochloride
CID 162007497
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-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-amino-2-methyl-7-[[3-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123940426
4-amino-2-(butylamino)-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;tris(4-amino-2-(butylamino)-7-[(4-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);bis(4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one);azane;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
CID 163693205
4-amino-7-[(6-methyl-3-pyridinyl)methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147919325
N-[(4-amino-7-benzyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)-oxo-propyl-λ6-sulfanylidene]pentanamide
CID 160708622
4-amino-7-[(4-chlorophenyl)methyl]-2-(ethylsulfonimidoyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 147683659
4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 148961154

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159255276) is 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1cccc(CN2C(=O)Cc3c(N)nc(-c4ccn[nH]4)nc32)c1.
What is the InChIKey of 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CSWIQFKRDIHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-2-11-4-3-5-12(8-11)10-24-15(25)9-13-16(19)21-17(22-18(13)24)14-6-7-20-23-14/h3-8H,2,9-10H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 334.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(3-ethylphenyl)methyl]-2-(1H-pyrazol-5-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159255276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).