4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C18H29N5O2 — CID 58306156

IUPAC4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CC1CCN(CC)CC1)C(=O)C2
InChIInChI=1S/C18H29N5O2/c1-3-5-10-25-18-20-16(19)14-11-15(24)23(17(14)21-18)12-13-6-8-22(4-2)9-7-13/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyGFGOGFFBWLQFAC-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.86
Rot. Bonds7

About 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58306156) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58306156
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CC1CCN(CC)CC1)C(=O)C2
InChIInChI=1S/C18H29N5O2/c1-3-5-10-25-18-20-16(19)14-11-15(24)23(17(14)21-18)12-13-6-8-22(4-2)9-7-13/h13H,3-12H2,1-2H3,(H2,19,20,21)
InChIKeyGFGOGFFBWLQFAC-UHFFFAOYSA-N
XLogP1.86
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.86
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-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-2-(2-ethoxyethoxy)-7-(oxan-4-ylmethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497468
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
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-[5-(4-tert-butylpiperazin-1-yl)pentyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290981
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497485
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-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497572

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58306156) is 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CC1CCN(CC)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GFGOGFFBWLQFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-5-10-25-18-20-16(19)14-11-15(24)23(17(14)21-18)12-13-6-8-22(4-2)9-7-13/h13H,3-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 347.46 g/mol, XLogP of 1.86, 7 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-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58306156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).