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

C21H28N6O4 — CID 58129927

IUPAC4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(OC3CCN(C)CC3)nc1)C(=O)C2
InChIInChI=1S/C21H28N6O4/c1-26-7-5-15(6-8-26)31-17-4-3-14(12-23-17)13-27-18(28)11-16-19(22)24-21(25-20(16)27)30-10-9-29-2/h3-4,12,15H,5-11,13H2,1-2H3,(H2,22,24,25)
InChIKeyZJXOKPSKMRSGHF-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.04
Rot. Bonds8

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

4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129927) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129927
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(OC3CCN(C)CC3)nc1)C(=O)C2
InChIInChI=1S/C21H28N6O4/c1-26-7-5-15(6-8-26)31-17-4-3-14(12-23-17)13-27-18(28)11-16-19(22)24-21(25-20(16)27)30-10-9-29-2/h3-4,12,15H,5-11,13H2,1-2H3,(H2,22,24,25)
InChIKeyZJXOKPSKMRSGHF-UHFFFAOYSA-N
XLogP1.04
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

Dsr-6434
CID 25071151
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071149
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
Propan-2-yl 4-[[7-(5-cyano-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 44177592
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281148
6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 71520574
1-[(3S)-3-[[6-(6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one
CID 145951131
[4-[(5-Methyl-2-pyridinyl)oxy]piperidin-1-yl]-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 155569329
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59258894
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(oxolan-3-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 59258923
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 59259021

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129927) is 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(OC3CCN(C)CC3)nc1)C(=O)C2.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZJXOKPSKMRSGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-26-7-5-15(6-8-26)31-17-4-3-14(12-23-17)13-27-18(28)11-16-19(22)24-21(25-20(16)27)30-10-9-29-2/h3-4,12,15H,5-11,13H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 428.49 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethoxy)-7-[[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).