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

C20H27N5O2 — CID 58129974

IUPAC4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2
InChIInChI=1S/C20H27N5O2/c1-4-5-10-27-20-22-18(21)16-11-17(26)25(19(16)23-20)13-15-8-6-14(7-9-15)12-24(2)3/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeySURPXLVCJYLZRI-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.39
Rot. Bonds8

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

4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129974) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129974
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2
InChIInChI=1S/C20H27N5O2/c1-4-5-10-27-20-22-18(21)16-11-17(26)25(19(16)23-20)13-15-8-6-14(7-9-15)12-24(2)3/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeySURPXLVCJYLZRI-UHFFFAOYSA-N
XLogP2.39
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
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-methoxypurine
CID 9838330
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
Methyl{4-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 9930010
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
4-(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 24817309

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129974) is 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SURPXLVCJYLZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-5-10-27-20-22-18(21)16-11-17(26)25(19(16)23-20)13-15-8-6-14(7-9-15)12-24(2)3/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 369.47 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).