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

C21H28N6O4 — CID 58129965

IUPAC4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(OCC3CCCN3C)nc1)C(=O)C2
InChIInChI=1S/C21H28N6O4/c1-26-7-3-4-15(26)13-31-17-6-5-14(11-23-17)12-27-18(28)10-16-19(22)24-21(25-20(16)27)30-9-8-29-2/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H2,22,24,25)
InChIKeyAQZPNICHQYIDMR-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.04
Rot. Bonds9

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

4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129965) 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-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129965
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(OCC3CCCN3C)nc1)C(=O)C2
InChIInChI=1S/C21H28N6O4/c1-26-7-3-4-15(26)13-31-17-6-5-14(11-23-17)12-27-18(28)10-16-19(22)24-21(25-20(16)27)30-9-8-29-2/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H2,22,24,25)
InChIKeyAQZPNICHQYIDMR-UHFFFAOYSA-N
XLogP1.04
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
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'}

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Related Compounds

Dsr-6434
CID 25071151
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
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CID 25071149
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281148
N-[2-(3,5-Dimethylpyrazol-1-yl)-6-[(R)-2-(pyridin-2-yloxymethyl) pyrrolidin-1-yl]pyrimidin-4-yl]acetamide
CID 25208107
N-[2-(3,5-Dimethylpyrazol-1-yl)-6-[(S)-2-(pyridin-2-yloxymethyl) pyrrolidin-1-yl]pyrimidin-4-yl]acetamide
CID 25208108
4-amino-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56679241
6-amino-2-(butylamino)-9-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 71520574
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 59259010
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 59259021
N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydrofuro[2,3-b]pyridine-3-carboxamide
CID 78153133

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129965) is 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-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-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(OCC3CCCN3C)nc1)C(=O)C2.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AQZPNICHQYIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-26-7-3-4-15(26)13-31-17-6-5-14(11-23-17)12-27-18(28)10-16-19(22)24-21(25-20(16)27)30-9-8-29-2/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(2-methoxyethoxy)-7-[[6-[(1-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 428.49 g/mol, XLogP of 1.04, 9 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-methylpyrrolidin-2-yl)methoxy]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).