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

C25H41N5O2 — CID 58306250

IUPAC4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCN(C3CCCCC3)CC1)C(=O)C2
InChIInChI=1S/C25H41N5O2/c1-2-3-17-32-25-27-23(26)21-18-22(31)30(24(21)28-25)14-8-7-9-19-12-15-29(16-13-19)20-10-5-4-6-11-20/h19-20H,2-18H2,1H3,(H2,26,27,28)
InChIKeyWXTDIGQHWAXZSP-UHFFFAOYSA-N
MW443.64 g/mol
LogP4.34
Rot. Bonds10

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

4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58306250) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58306250
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCN(C3CCCCC3)CC1)C(=O)C2
InChIInChI=1S/C25H41N5O2/c1-2-3-17-32-25-27-23(26)21-18-22(31)30(24(21)28-25)14-8-7-9-19-12-15-29(16-13-19)20-10-5-4-6-11-20/h19-20H,2-18H2,1H3,(H2,26,27,28)
InChIKeyWXTDIGQHWAXZSP-UHFFFAOYSA-N
XLogP4.34
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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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-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
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-[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-[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-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-[(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
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016
4-amino-2-butoxy-8-[3-(oxan-3-yl)propyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 163443981

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58306250) is 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCCC1CCN(C3CCCCC3)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WXTDIGQHWAXZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-2-3-17-32-25-27-23(26)21-18-22(31)30(24(21)28-25)14-8-7-9-19-12-15-29(16-13-19)20-10-5-4-6-11-20/h19-20H,2-18H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 443.64 g/mol, XLogP of 4.34, 10 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-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58306250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).