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

C21H25N5O3 — CID 58129942

IUPAC4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C21H25N5O3/c1-2-29-21-23-19(22)17-11-18(28)26(20(17)24-21)13-15-5-3-14(4-6-15)12-25-9-7-16(27)8-10-25/h3-6H,2,7-13H2,1H3,(H2,22,23,24)
InChIKeyZIUPNLOAWSRCRY-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.71
Rot. Bonds6

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

4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129942) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129942
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C21H25N5O3/c1-2-29-21-23-19(22)17-11-18(28)26(20(17)24-21)13-15-5-3-14(4-6-15)12-25-9-7-16(27)8-10-25/h3-6H,2,7-13H2,1H3,(H2,22,23,24)
InChIKeyZIUPNLOAWSRCRY-UHFFFAOYSA-N
XLogP1.71
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
6-Amino-7,9-dibenzyl-2-butoxypurin-8-one
CID 155551481
4-methyl-2-(4-methylphenyl)-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53014139
4-methyl-7-(2-morpholinoethyl)-2-phenyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193681
6-Amino-9-(4-(aminomethyl)benzyl)-2-(2-methoxyethoxy)-9h-purin-8-ol
CID 117885719
4-Methyl-2-phenyl-7-(2-piperidinoethyl)-5,7-dihydro-6H-pyrrolo[2,3-D]pyrimidin-6-one
CID 53193683
4-amino-7-benzyl-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 90668083
6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
CID 25069542
6-amino-9-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one
CID 25069856

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129942) is 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(=O)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZIUPNLOAWSRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-29-21-23-19(22)17-11-18(28)26(20(17)24-21)13-15-5-3-14(4-6-15)12-25-9-7-16(27)8-10-25/h3-6H,2,7-13H2,1H3,(H2,22,23,24).
What are the key properties of 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 395.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).