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

C27H32FN7O — CID 90332690

IUPAC4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H32FN7O/c1-27(2,36)12-13-29-26-33-24(23-25(34-26)35(17-32-23)21-8-3-4-9-21)31-16-18-10-11-22(30-15-18)19-6-5-7-20(28)14-19/h5-7,10-11,14-15,17,21,36H,3-4,8-9,12-13,16H2,1-2H3,(H2,29,31,33,34)
InChIKeyVRLROHHFAQZCAR-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.33
Rot. Bonds9

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

4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 90332690) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID90332690
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H32FN7O/c1-27(2,36)12-13-29-26-33-24(23-25(34-26)35(17-32-23)21-8-3-4-9-21)31-16-18-10-11-22(30-15-18)19-6-5-7-20(28)14-19/h5-7,10-11,14-15,17,21,36H,3-4,8-9,12-13,16H2,1-2H3,(H2,29,31,33,34)
InChIKeyVRLROHHFAQZCAR-UHFFFAOYSA-N
XLogP5.33
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol (CID 90332690) is 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1nc(NCc2ccc(-c3cccc(F)c3)nc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is VRLROHHFAQZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-27(2,36)12-13-29-26-33-24(23-25(34-26)35(17-32-23)21-8-3-4-9-21)31-16-18-10-11-22(30-15-18)19-6-5-7-20(28)14-19/h5-7,10-11,14-15,17,21,36H,3-4,8-9,12-13,16H2,1-2H3,(H2,29,31,33,34).
What are the key properties of 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol?
4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 489.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 90332690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).