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

C25H31N7OS — CID 90332872

IUPAC4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H31N7OS/c1-25(2,33)10-11-26-24-30-22(21-23(31-24)32(16-29-21)19-5-3-4-6-19)28-14-17-7-8-20(27-13-17)18-9-12-34-15-18/h7-9,12-13,15-16,19,33H,3-6,10-11,14H2,1-2H3,(H2,26,28,30,31)
InChIKeyLEHBABKLJNSKHA-UHFFFAOYSA-N
MW477.64 g/mol
LogP5.25
Rot. Bonds9

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

4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 90332872) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID90332872
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC Name4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H31N7OS/c1-25(2,33)10-11-26-24-30-22(21-23(31-24)32(16-29-21)19-5-3-4-6-19)28-14-17-7-8-20(27-13-17)18-9-12-34-15-18/h7-9,12-13,15-16,19,33H,3-6,10-11,14H2,1-2H3,(H2,26,28,30,31)
InChIKeyLEHBABKLJNSKHA-UHFFFAOYSA-N
XLogP5.25
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (CID 90332872) is 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is LEHBABKLJNSKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-25(2,33)10-11-26-24-30-22(21-23(31-24)32(16-29-21)19-5-3-4-6-19)28-14-17-7-8-20(27-13-17)18-9-12-34-15-18/h7-9,12-13,15-16,19,33H,3-6,10-11,14H2,1-2H3,(H2,26,28,30,31).
What are the key properties of 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 477.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 90332872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).