4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide

C23H21F2N7O2 — CID 89251955

IUPAC4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide
SMILESC#CCn1cnc2c(N)nc(C#CCC3CCN(C(=O)NOc4ccc(F)c(F)c4)CC3)nc21
InChIInChI=1S/C23H21F2N7O2/c1-2-10-32-14-27-20-21(26)28-19(29-22(20)32)5-3-4-15-8-11-31(12-9-15)23(33)30-34-16-6-7-17(24)18(25)13-16/h1,6-7,13-15H,4,8-12H2,(H,30,33)(H2,26,28,29)
InChIKeyWAQMOPKQASENLL-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.48
Rot. Bonds4

About 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide

4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide (PubChem CID 89251955) has the molecular formula C23H21F2N7O2 and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide
PubChem CID89251955
Molecular FormulaC23H21F2N7O2
Molecular Weight465.46 g/mol
Exact Mass465.17
IUPAC Name4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide
SMILESC#CCn1cnc2c(N)nc(C#CCC3CCN(C(=O)NOc4ccc(F)c(F)c4)CC3)nc21
InChIInChI=1S/C23H21F2N7O2/c1-2-10-32-14-27-20-21(26)28-19(29-22(20)32)5-3-4-15-8-11-31(12-9-15)23(33)30-34-16-6-7-17(24)18(25)13-16/h1,6-7,13-15H,4,8-12H2,(H,30,33)(H2,26,28,29)
InChIKeyWAQMOPKQASENLL-UHFFFAOYSA-N
XLogP2.48
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 89077118
4-[3-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(4-chlorophenyl)piperidine-1-carboxamide;(2R,3S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-(4-chlorophenyl)-4-prop-2-ynylpiperidine-1-carboxamide;methane
CID 159625131
(4-chlorophenyl) 4-[3-[6-amino-9-[(1R)-1-[2-(cyclopropylamino)-2-oxoethoxy]ethyl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 89153298
(4-chlorophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 123308216
(3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 70373117
(4-methylphenyl) 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25094145
(4-methylphenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 24873247
phenyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093963
(2S)-2-[[6-amino-2-[3-(4-ethylcyclohexyl)prop-1-ynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 70993623
(4-nitrophenyl) 4-[3-[6-amino-9-[(3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 24872774
(4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978451
(2R,4R,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate;(2-methoxyphenyl) 4-prop-2-ynylpiperidine-1-carboxylate
CID 159741400

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide (CID 89251955) is 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide is C#CCn1cnc2c(N)nc(C#CCC3CCN(C(=O)NOc4ccc(F)c(F)c4)CC3)nc21.
What is the InChIKey of 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide?
The InChIKey is WAQMOPKQASENLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O2/c1-2-10-32-14-27-20-21(26)28-19(29-22(20)32)5-3-4-15-8-11-31(12-9-15)23(33)30-34-16-6-7-17(24)18(25)13-16/h1,6-7,13-15H,4,8-12H2,(H,30,33)(H2,26,28,29).
What are the key properties of 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide?
4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]-N-(3,4-difluorophenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 89251955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).