1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C21H27N7O4 — CID 59382500

IUPAC1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(C(=O)O)CC4)nc3)c2n1
InChIInChI=1S/C21H27N7O4/c1-2-3-10-32-20-25-17(22)16-18(26-20)28(21(31)24-16)12-13-4-5-15(23-11-13)27-8-6-14(7-9-27)19(29)30/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,24,31)(H,29,30)(H2,22,25,26)
InChIKeyREYGIQCALAKYJX-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.62
Rot. Bonds8

About 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 59382500) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID59382500
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(C(=O)O)CC4)nc3)c2n1
InChIInChI=1S/C21H27N7O4/c1-2-3-10-32-20-25-17(22)16-18(26-20)28(21(31)24-16)12-13-4-5-15(23-11-13)27-8-6-14(7-9-27)19(29)30/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,24,31)(H,29,30)(H2,22,25,26)
InChIKeyREYGIQCALAKYJX-UHFFFAOYSA-N
XLogP1.62
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070830
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 59382500) is 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(C(=O)O)CC4)nc3)c2n1.
What is the InChIKey of 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is REYGIQCALAKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-2-3-10-32-20-25-17(22)16-18(26-20)28(21(31)24-16)12-13-4-5-15(23-11-13)27-8-6-14(7-9-27)19(29)30/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,24,31)(H,29,30)(H2,22,25,26).
What are the key properties of 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59382500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).