4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C21H34N4O3 — CID 58497572

IUPAC4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCOC(C)(C)C1)C(=O)C2
InChIInChI=1S/C21H34N4O3/c1-4-5-11-27-20-23-18(22)16-13-17(26)25(19(16)24-20)10-7-6-8-15-9-12-28-21(2,3)14-15/h15H,4-14H2,1-3H3,(H2,22,23,24)
InChIKeyASZFIJYMVNIHBA-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.50
Rot. Bonds9

About 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497572) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497572
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCOC(C)(C)C1)C(=O)C2
InChIInChI=1S/C21H34N4O3/c1-4-5-11-27-20-23-18(22)16-13-17(26)25(19(16)24-20)10-7-6-8-15-9-12-28-21(2,3)14-15/h15H,4-14H2,1-3H3,(H2,22,23,24)
InChIKeyASZFIJYMVNIHBA-UHFFFAOYSA-N
XLogP3.50
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.50
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

4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497485
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497544
4-amino-2-butoxy-7-[6-(oxan-2-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290962
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306250
4-amino-2-butoxy-7-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
6-amino-2-butoxy-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
CID 25026555
4-amino-2-butoxy-8-[3-(oxan-3-yl)propyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 163443981
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-7-[4-(oxolan-3-yl)butyl]-2-[(2R)-pentan-2-yl]oxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497539

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497572) is 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCCC1CCOC(C)(C)C1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ASZFIJYMVNIHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-5-11-27-20-23-18(22)16-13-17(26)25(19(16)24-20)10-7-6-8-15-9-12-28-21(2,3)14-15/h15H,4-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 390.53 g/mol, XLogP of 3.50, 9 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-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).