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

C53H61N13O3S — CID 118590056

IUPAC[4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate
SMILESCC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)OC(C)(C)CCNc4nc(NCc5ccc(-c6cccs6)cc5)c5ncn(C6CCCC6)c5n4)cc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C53H61N13O3S/c1-52(2,68)31-58-51-62-46(44-48(64-51)66(33-60-44)40-12-7-8-13-40)57-30-35-17-24-41(55-29-35)36-20-22-38(23-21-36)49(67)69-53(3,4)25-26-54-50-61-45(43-47(63-50)65(32-59-43)39-10-5-6-11-39)56-28-34-15-18-37(19-16-34)42-14-9-27-70-42/h9,14-24,27,29,32-33,39-40,68H,5-8,10-13,25-26,28,30-31H2,1-4H3,(H2,54,56,61,63)(H2,57,58,62,64)
InChIKeyVCDQFNNCISELJZ-UHFFFAOYSA-N
MW960.23 g/mol
LogP10.83
Rot. Bonds19

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

[4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate (PubChem CID 118590056) has the molecular formula C53H61N13O3S and a molecular weight of 960.23 g/mol. Its IUPAC name is [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Name[4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate
PubChem CID118590056
Molecular FormulaC53H61N13O3S
Molecular Weight960.23 g/mol
Exact Mass959.47
IUPAC Name[4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate
SMILESCC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)OC(C)(C)CCNc4nc(NCc5ccc(-c6cccs6)cc5)c5ncn(C6CCCC6)c5n4)cc3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C53H61N13O3S/c1-52(2,68)31-58-51-62-46(44-48(64-51)66(33-60-44)40-12-7-8-13-40)57-30-35-17-24-41(55-29-35)36-20-22-38(23-21-36)49(67)69-53(3,4)25-26-54-50-61-45(43-47(63-50)65(32-59-43)39-10-5-6-11-39)56-28-34-15-18-37(19-16-34)42-14-9-27-70-42/h9,14-24,27,29,32-33,39-40,68H,5-8,10-13,25-26,28,30-31H2,1-4H3,(H2,54,56,61,63)(H2,57,58,62,64)
InChIKeyVCDQFNNCISELJZ-UHFFFAOYSA-N
XLogP10.83
TPSA194.74 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.23
LogP ≤ 510.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate?
The IUPAC name of [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate (CID 118590056) is [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate.
What is the SMILES notation for [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate?
The canonical SMILES for [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate is CC(C)(O)CNc1nc(NCc2ccc(-c3ccc(C(=O)OC(C)(C)CCNc4nc(NCc5ccc(-c6cccs6)cc5)c5ncn(C6CCCC6)c5n4)cc3)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate?
The InChIKey is VCDQFNNCISELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N13O3S/c1-52(2,68)31-58-51-62-46(44-48(64-51)66(33-60-44)40-12-7-8-13-40)57-30-35-17-24-41(55-29-35)36-20-22-38(23-21-36)49(67)69-53(3,4)25-26-54-50-61-45(43-47(63-50)65(32-59-43)39-10-5-6-11-39)56-28-34-15-18-37(19-16-34)42-14-9-27-70-42/h9,14-24,27,29,32-33,39-40,68H,5-8,10-13,25-26,28,30-31H2,1-4H3,(H2,54,56,61,63)(H2,57,58,62,64).
What are the key properties of [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate?
[4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate has a molecular weight of 960.23 g/mol, XLogP of 10.83, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-cyclopentyl-6-[(4-thiophen-2-ylphenyl)methylamino]purin-2-yl]amino]-2-methylbutan-2-yl] 4-[5-[[[9-cyclopentyl-2-[(2-hydroxy-2-methylpropyl)amino]purin-6-yl]amino]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 118590056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).