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

C25H31N7O2 — CID 129068397

IUPAC3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccoc3)nc2)c2ncn(C3CCCC3)c2n1)C(C)O
InChIInChI=1S/C25H31N7O2/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)
InChIKeyOOIVRRPEKANGFA-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.78
Rot. Bonds9

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

3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol (PubChem CID 129068397) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
PubChem CID129068397
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(-c3ccoc3)nc2)c2ncn(C3CCCC3)c2n1)C(C)O
InChIInChI=1S/C25H31N7O2/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)
InChIKeyOOIVRRPEKANGFA-UHFFFAOYSA-N
XLogP4.78
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol (CID 129068397) is 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2ccc(-c3ccoc3)nc2)c2ncn(C3CCCC3)c2n1)C(C)O.
What is the InChIKey of 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The InChIKey is OOIVRRPEKANGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/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).
What are the key properties of 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol has a molecular weight of 461.57 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-cyclopentyl-6-[[6-(furan-3-yl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 129068397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).