4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H25N5O3 — CID 58129920

IUPAC4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2
InChIInChI=1S/C19H25N5O3/c1-23(2)11-13-4-6-14(7-5-13)12-24-16(25)10-15-17(20)21-19(22-18(15)24)27-9-8-26-3/h4-7H,8-12H2,1-3H3,(H2,20,21,22)
InChIKeyNZSJHCHUWUZPDO-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.23
Rot. Bonds8

About 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129920) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129920
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2
InChIInChI=1S/C19H25N5O3/c1-23(2)11-13-4-6-14(7-5-13)12-24-16(25)10-15-17(20)21-19(22-18(15)24)27-9-8-26-3/h4-7H,8-12H2,1-3H3,(H2,20,21,22)
InChIKeyNZSJHCHUWUZPDO-UHFFFAOYSA-N
XLogP1.23
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
6-amino-2-butoxy-9-[(4-iodophenyl)methyl]-7H-purin-8-one
CID 102593369
6-amino-2-butoxy-9-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-7H-purin-8-one
CID 102593373
4-[6-Amino-8-hydroxy-2-(2-methoxyethoxy)purin-9-ylmethyl]benzaldehyde
CID 16047240
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767101
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid
CID 139570534

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129920) is 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2.
What is the InChIKey of 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NZSJHCHUWUZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-23(2)11-13-4-6-14(7-5-13)12-24-16(25)10-15-17(20)21-19(22-18(15)24)27-9-8-26-3/h4-7H,8-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 371.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).