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

C25H31N7OS — CID 90332776

IUPAC(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1)[C@@H](C)O
InChIInChI=1S/C25H31N7OS/c1-3-20(16(2)33)29-25-30-23(22-24(31-25)32(15-28-22)19-6-4-5-7-19)27-13-17-8-9-21(26-12-17)18-10-11-34-14-18/h8-12,14-16,19-20,33H,3-7,13H2,1-2H3,(H2,27,29,30,31)/t16-,20?/m1/s1
InChIKeyAMPPQIFXJQPHGG-QRIPLOBPSA-N
MW477.64 g/mol
LogP5.25
Rot. Bonds9

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

(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol (PubChem CID 90332776) has the molecular formula C25H31N7OS and a molecular weight of 477.64 g/mol. Its IUPAC name is (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol
PubChem CID90332776
Molecular FormulaC25H31N7OS
Molecular Weight477.64 g/mol
Exact Mass477.23
IUPAC Name(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1)[C@@H](C)O
InChIInChI=1S/C25H31N7OS/c1-3-20(16(2)33)29-25-30-23(22-24(31-25)32(15-28-22)19-6-4-5-7-19)27-13-17-8-9-21(26-12-17)18-10-11-34-14-18/h8-12,14-16,19-20,33H,3-7,13H2,1-2H3,(H2,27,29,30,31)/t16-,20?/m1/s1
InChIKeyAMPPQIFXJQPHGG-QRIPLOBPSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol?
The IUPAC name of (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol (CID 90332776) is (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol?
The canonical SMILES for (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2ccc(-c3ccsc3)nc2)c2ncn(C3CCCC3)c2n1)[C@@H](C)O.
What is the InChIKey of (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol?
The InChIKey is AMPPQIFXJQPHGG-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H31N7OS/c1-3-20(16(2)33)29-25-30-23(22-24(31-25)32(15-28-22)19-6-4-5-7-19)27-13-17-8-9-21(26-12-17)18-10-11-34-14-18/h8-12,14-16,19-20,33H,3-7,13H2,1-2H3,(H2,27,29,30,31)/t16-,20?/m1/s1.
What are the key properties of (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol?
(2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-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 (2R)-3-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 90332776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).