4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol

C26H32N6O2 — CID 90332900

IUPAC4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3ccoc3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C26H32N6O2/c1-26(2,33)12-13-27-25-30-23(22-24(31-25)32(17-29-22)21-5-3-4-6-21)28-15-18-7-9-19(10-8-18)20-11-14-34-16-20/h7-11,14,16-17,21,33H,3-6,12-13,15H2,1-2H3,(H2,27,28,30,31)
InChIKeyKTDQBYKKUZEZNB-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.39
Rot. Bonds9

About 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol

4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 90332900) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID90332900
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3ccoc3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C26H32N6O2/c1-26(2,33)12-13-27-25-30-23(22-24(31-25)32(17-29-22)21-5-3-4-6-21)28-15-18-7-9-19(10-8-18)20-11-14-34-16-20/h7-11,14,16-17,21,33H,3-6,12-13,15H2,1-2H3,(H2,27,28,30,31)
InChIKeyKTDQBYKKUZEZNB-UHFFFAOYSA-N
XLogP5.39
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (CID 90332900) is 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1nc(NCc2ccc(-c3ccoc3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is KTDQBYKKUZEZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-26(2,33)12-13-27-25-30-23(22-24(31-25)32(17-29-22)21-5-3-4-6-21)28-15-18-7-9-19(10-8-18)20-11-14-34-16-20/h7-11,14,16-17,21,33H,3-6,12-13,15H2,1-2H3,(H2,27,28,30,31).
What are the key properties of 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 460.58 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 90332900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).