2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

C19H26N6O2 — CID 5494414

IUPAC2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
InChIKeyNDUVSANREQEDRE-CQSZACIVSA-N
MW370.46 g/mol
LogP2.91
Rot. Bonds8

About 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol

2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (PubChem CID 5494414) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
PubChem CID5494414
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
InChIKeyNDUVSANREQEDRE-CQSZACIVSA-N
XLogP2.91
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Roscovitine
CID 160355
Olomoucine
CID 4592
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066
3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol
CID 10593196
Bohemine
CID 2422
N6-(4-Hydroxybenzyl)Adenine Riboside
CID 10474479
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)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol
CID 6538915
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol (CID 5494414) is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
The InChIKey is NDUVSANREQEDRE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1.
What are the key properties of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol?
2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol has a molecular weight of 370.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol is sourced from PubChem (CID 5494414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).