4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol

C53H63N13O4S — CID 118590052

IUPAC4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3cccs3)cc2)c2ncn(C3CCCC3)c2n1.CC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H31N7O3.C26H32N6OS/c1-27(2,37)15-30-26-32-23(22-24(33-26)34(16-31-22)20-5-3-4-6-20)29-14-17-7-12-21(28-13-17)18-8-10-19(11-9-18)25(35)36;1-26(2,33)13-14-27-25-30-23(22-24(31-25)32(17-29-22)20-6-3-4-7-20)28-16-18-9-11-19(12-10-18)21-8-5-15-34-21/h7-13,16,20,37H,3-6,14-15H2,1-2H3,(H,35,36)(H2,29,30,32,33);5,8-12,15,17,20,33H,3-4,6-7,13-14,16H2,1-2H3,(H2,27,28,30,31)
InChIKeyQPLBOAYNKHPCCA-UHFFFAOYSA-N
MW978.24 g/mol
LogP10.35
Rot. Bonds18

About 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol

4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 118590052) has the molecular formula C53H63N13O4S and a molecular weight of 978.24 g/mol. Its IUPAC name is 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID118590052
Molecular FormulaC53H63N13O4S
Molecular Weight978.24 g/mol
Exact Mass977.48
IUPAC Name4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3cccs3)cc2)c2ncn(C3CCCC3)c2n1.CC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H31N7O3.C26H32N6OS/c1-27(2,37)15-30-26-32-23(22-24(33-26)34(16-31-22)20-5-3-4-6-20)29-14-17-7-12-21(28-13-17)18-8-10-19(11-9-18)25(35)36;1-26(2,33)13-14-27-25-30-23(22-24(31-25)32(17-29-22)20-6-3-4-7-20)28-16-18-9-11-19(12-10-18)21-8-5-15-34-21/h7-13,16,20,37H,3-6,14-15H2,1-2H3,(H,35,36)(H2,29,30,32,33);5,8-12,15,17,20,33H,3-4,6-7,13-14,16H2,1-2H3,(H2,27,28,30,31)
InChIKeyQPLBOAYNKHPCCA-UHFFFAOYSA-N
XLogP10.35
TPSA225.97 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500978.24
LogP ≤ 510.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)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-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (CID 118590052) is 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1nc(NCc2ccc(-c3cccs3)cc2)c2ncn(C3CCCC3)c2n1.CC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is QPLBOAYNKHPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3.C26H32N6OS/c1-27(2,37)15-30-26-32-23(22-24(33-26)34(16-31-22)20-5-3-4-6-20)29-14-17-7-12-21(28-13-17)18-8-10-19(11-9-18)25(35)36;1-26(2,33)13-14-27-25-30-23(22-24(31-25)32(17-29-22)20-6-3-4-7-20)28-16-18-9-11-19(12-10-18)21-8-5-15-34-21/h7-13,16,20,37H,3-6,14-15H2,1-2H3,(H,35,36)(H2,29,30,32,33);5,8-12,15,17,20,33H,3-4,6-7,13-14,16H2,1-2H3,(H2,27,28,30,31).
What are the key properties of 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 978.24 g/mol, XLogP of 10.35, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoic acid;4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 118590052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).