(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol

C26H33N7O — CID 166148304

IUPAC(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H33N7O/c1-17(2)13-21(15-34)30-26-31-24(23-25(32-26)33(16-29-23)18(3)4)28-14-19-8-10-20(11-9-19)22-7-5-6-12-27-22/h5-12,16-18,21,34H,13-15H2,1-4H3,(H2,28,30,31,32)/t21-/m1/s1
InChIKeyYEVYMYXSIJIFFI-OAQYLSRUSA-N
MW459.60 g/mol
LogP4.90
Rot. Bonds10

About (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol

(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol (PubChem CID 166148304) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
PubChem CID166148304
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H33N7O/c1-17(2)13-21(15-34)30-26-31-24(23-25(32-26)33(16-29-23)18(3)4)28-14-19-8-10-20(11-9-19)22-7-5-6-12-27-22/h5-12,16-18,21,34H,13-15H2,1-4H3,(H2,28,30,31,32)/t21-/m1/s1
InChIKeyYEVYMYXSIJIFFI-OAQYLSRUSA-N
XLogP4.90
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
CID 71719747
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-3-sulfanylpropan-1-ol;ethane;methane
CID 164926363
2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
CID 171765919
(1S,2R,3R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexane-1,2-diol
CID 46912952
ethane;2-[[9-ethyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]-3-methylbutan-1-ol
CID 143811163
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol?
The IUPAC name of (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol (CID 166148304) is (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol?
The canonical SMILES for (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol is CC(C)C[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol?
The InChIKey is YEVYMYXSIJIFFI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N7O/c1-17(2)13-21(15-34)30-26-31-24(23-25(32-26)33(16-29-23)18(3)4)28-14-19-8-10-20(11-9-19)22-7-5-6-12-27-22/h5-12,16-18,21,34H,13-15H2,1-4H3,(H2,28,30,31,32)/t21-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol?
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol has a molecular weight of 459.60 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 166148304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).