9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine

C19H22N8 — CID 59408930

IUPAC9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21
InChIInChI=1S/C19H22N8/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyWABJSPDRXFOINI-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.24
Rot. Bonds7

About 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine

9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine (PubChem CID 59408930) has the molecular formula C19H22N8 and a molecular weight of 362.44 g/mol. Its IUPAC name is 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine.

Molecular Properties

Compound Name9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
PubChem CID59408930
Molecular FormulaC19H22N8
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21
InChIInChI=1S/C19H22N8/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26)
InChIKeyWABJSPDRXFOINI-UHFFFAOYSA-N
XLogP3.24
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486
2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
N-[4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenyl]methanesulfonamide
CID 59408944
1-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]imidazolidin-2-one
CID 59408939
N-[2-(5-iodo-1H-indol-3-yl)ethyl]-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 70875118
9-propan-2-yl-2-pyridin-3-yl-N-[(5-pyridin-4-yl-2-pyridinyl)methyl]purin-6-amine
CID 168994694
2-(2-aminopyrimidin-5-yl)-9-propan-2-yl-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]purin-6-amine
CID 168994712
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
1-[3-[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]phenyl]ethanone
CID 117084022
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid
CID 67360343
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The IUPAC name of 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine (CID 59408930) is 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine.
What is the SMILES notation for 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The canonical SMILES for 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine is CC(C)n1cnc2c(NCCCc3cn[nH]c3)nc(-c3cccnc3)nc21.
What is the InChIKey of 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
The InChIKey is WABJSPDRXFOINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8/c1-13(2)27-12-22-16-18(21-8-3-5-14-9-23-24-10-14)25-17(26-19(16)27)15-6-4-7-20-11-15/h4,6-7,9-13H,3,5,8H2,1-2H3,(H,23,24)(H,21,25,26).
What are the key properties of 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine?
9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine has a molecular weight of 362.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-N-[3-(1H-pyrazol-4-yl)propyl]-2-pyridin-3-ylpurin-6-amine is sourced from PubChem (CID 59408930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).