(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

C26H31N7O — CID 73347509

IUPAC(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C26H31N7O/c1-2-20(16-34)30-26-31-24(23-25(32-26)33(17-29-23)21-7-3-4-8-21)28-15-18-10-12-19(13-11-18)22-9-5-6-14-27-22/h5-6,9-14,17,20-21,34H,2-4,7-8,15-16H2,1H3,(H2,28,30,31,32)/t20-/m1/s1
InChIKeyFLIJBHQHRINPMX-HXUWFJFHSA-N
MW457.58 g/mol
LogP4.80
Rot. Bonds9

About (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 73347509) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
PubChem CID73347509
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C26H31N7O/c1-2-20(16-34)30-26-31-24(23-25(32-26)33(17-29-23)21-7-3-4-8-21)28-15-18-10-12-19(13-11-18)22-9-5-6-14-27-22/h5-6,9-14,17,20-21,34H,2-4,7-8,15-16H2,1H3,(H2,28,30,31,32)/t20-/m1/s1
InChIKeyFLIJBHQHRINPMX-HXUWFJFHSA-N
XLogP4.80
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (CID 73347509) is (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The InChIKey is FLIJBHQHRINPMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N7O/c1-2-20(16-34)30-26-31-24(23-25(32-26)33(17-29-23)21-7-3-4-8-21)28-15-18-10-12-19(13-11-18)22-9-5-6-14-27-22/h5-6,9-14,17,20-21,34H,2-4,7-8,15-16H2,1H3,(H2,28,30,31,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 457.58 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 73347509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).