2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C18H24N6O2 — CID 4155347

IUPAC2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21
InChIInChI=1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23)
InChIKeyHFIXLXXNEZMSGH-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.52
Rot. Bonds8

About 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 4155347) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID4155347
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21
InChIInChI=1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23)
InChIKeyHFIXLXXNEZMSGH-UHFFFAOYSA-N
XLogP2.52
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol with MolForge

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Related Compounds

Roscovitine
CID 160355
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
AP-23464
CID 9934643
Olomoucine Ii
CID 5494414
Bohemine
CID 2422
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 4155347) is 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21.
What is the InChIKey of 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is HFIXLXXNEZMSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12(2)24-11-21-15-16(20-10-13-6-3-4-7-14(13)26)22-18(23-17(15)24)19-8-5-9-25/h3-4,6-7,11-12,25-26H,5,8-10H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 356.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 4155347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).