4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C18H29N5O2 — CID 58306265

IUPAC4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCC1CCNCC1)C(=O)C2
InChIInChI=1S/C18H29N5O2/c1-2-3-11-25-18-21-16(19)14-12-15(24)23(17(14)22-18)10-4-5-13-6-8-20-9-7-13/h13,20H,2-12H2,1H3,(H2,19,21,22)
InChIKeyXEONATHZHFVICM-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.91
Rot. Bonds8

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

4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58306265) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58306265
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCC1CCNCC1)C(=O)C2
InChIInChI=1S/C18H29N5O2/c1-2-3-11-25-18-21-16(19)14-12-15(24)23(17(14)22-18)10-4-5-13-6-8-20-9-7-13/h13,20H,2-12H2,1H3,(H2,19,21,22)
InChIKeyXEONATHZHFVICM-UHFFFAOYSA-N
XLogP1.91
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-[(2S)-pentan-2-yl]oxy-7-(4-piperidin-4-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306164
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-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497572
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497485
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-2-butoxy-7-[6-(oxan-2-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290962
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-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306156
4-amino-2-butoxy-7-[5-(4-tert-butylpiperazin-1-yl)pentyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290981

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58306265) is 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCC1CCNCC1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XEONATHZHFVICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-3-11-25-18-21-16(19)14-12-15(24)23(17(14)22-18)10-4-5-13-6-8-20-9-7-13/h13,20H,2-12H2,1H3,(H2,19,21,22).
What are the key properties of 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 347.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58306265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).